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 2efn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEIDLRILK ILQYNAKYSL DEIAREIRIP KATLSYRIKK LEKDGVIKGY DATA SEQUENCE YAYINPASLN LDYIVITSVK AKYGKNYHVE LGNKLAQIPG VWGVYFVLGD DATA SEQUENCE NDFIVMARYK TREEFMEKFL ERVMSIPEVE RTSTQVVVKI IKESPNIVIF 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N -0.180 120.230 120.400 0.017 0.000 2.616 2 D HA 0.380 5.024 4.640 0.007 0.000 0.260 2 D C 0.694 177.005 176.300 0.017 0.000 1.158 2 D CA 0.027 54.038 54.000 0.018 0.000 1.085 2 D CB 0.440 41.254 40.800 0.022 0.000 1.222 2 D HN 0.848 nan 8.370 nan 0.000 0.626 3 E N -0.216 119.994 120.200 0.017 0.000 2.110 3 E HA -0.179 4.175 4.350 0.007 0.000 0.193 3 E C 1.899 178.509 176.600 0.017 0.000 0.988 3 E CA 0.974 57.384 56.400 0.017 0.000 0.804 3 E CB -0.461 29.248 29.700 0.015 0.000 0.745 3 E HN 0.496 nan 8.360 nan 0.000 0.458 4 I N 1.966 122.547 120.570 0.018 0.000 2.226 4 I HA -0.228 3.946 4.170 0.007 0.000 0.245 4 I C 1.856 177.984 176.117 0.018 0.000 1.100 4 I CA 1.299 62.610 61.300 0.018 0.000 1.374 4 I CB -0.361 37.653 38.000 0.024 0.000 1.057 4 I HN 0.100 nan 8.210 nan 0.000 0.413 5 D N 0.969 121.380 120.400 0.017 0.000 2.117 5 D HA -0.150 4.494 4.640 0.007 0.000 0.197 5 D C 2.373 178.680 176.300 0.011 0.000 0.987 5 D CA 1.268 55.275 54.000 0.012 0.000 0.829 5 D CB -0.211 40.592 40.800 0.006 0.000 0.961 5 D HN 0.328 nan 8.370 nan 0.000 0.460 6 L N 0.501 121.732 121.223 0.014 0.000 2.046 6 L HA -0.146 4.198 4.340 0.007 0.000 0.208 6 L C 2.658 179.540 176.870 0.020 0.000 1.077 6 L CA 1.098 55.948 54.840 0.016 0.000 0.747 6 L CB -0.280 41.792 42.059 0.020 0.000 0.896 6 L HN -0.054 nan 8.230 nan 0.000 0.432 7 R N -0.019 120.492 120.500 0.019 0.000 2.092 7 R HA -0.098 4.246 4.340 0.007 0.000 0.231 7 R C 2.275 178.587 176.300 0.020 0.000 1.119 7 R CA 1.198 57.309 56.100 0.018 0.000 0.970 7 R CB -0.303 30.003 30.300 0.009 0.000 0.864 7 R HN 0.337 nan 8.270 nan 0.000 0.440 8 I N 0.821 121.403 120.570 0.020 0.000 2.202 8 I HA -0.285 3.889 4.170 0.007 0.000 0.242 8 I C 2.175 178.314 176.117 0.037 0.000 1.091 8 I CA 1.318 62.634 61.300 0.027 0.000 1.368 8 I CB -0.232 37.783 38.000 0.025 0.000 1.058 8 I HN 0.135 nan 8.210 nan 0.000 0.410 9 L N 0.542 121.779 121.223 0.023 0.000 2.083 9 L HA -0.220 4.124 4.340 0.007 0.000 0.209 9 L C 2.576 179.459 176.870 0.023 0.000 1.083 9 L CA 1.295 56.141 54.840 0.010 0.000 0.752 9 L CB -0.563 41.489 42.059 -0.011 0.000 0.899 9 L HN 0.218 nan 8.230 nan 0.000 0.433 10 K N 0.661 121.085 120.400 0.041 0.000 2.211 10 K HA -0.171 4.153 4.320 0.007 0.000 0.204 10 K C 1.953 178.654 176.600 0.168 0.000 1.047 10 K CA 1.249 57.584 56.287 0.081 0.000 0.935 10 K CB 0.023 32.568 32.500 0.076 0.000 0.728 10 K HN 0.286 nan 8.250 nan 0.000 0.452 11 I N 0.409 121.055 120.570 0.127 0.000 2.339 11 I HA -0.204 3.970 4.170 0.007 0.000 0.245 11 I C 1.943 178.189 176.117 0.216 0.000 1.096 11 I CA 0.603 62.006 61.300 0.173 0.000 1.408 11 I CB -0.099 37.953 38.000 0.088 0.000 1.092 11 I HN 0.100 nan 8.210 nan 0.000 0.423 12 L N 1.030 122.339 121.223 0.144 0.000 2.191 12 L HA -0.218 4.126 4.340 0.007 0.000 0.212 12 L C 2.698 179.606 176.870 0.063 0.000 1.103 12 L CA 1.256 56.176 54.840 0.134 0.000 0.769 12 L CB -0.739 41.394 42.059 0.124 0.000 0.908 12 L HN 0.470 nan 8.230 nan 0.000 0.438 13 Q N -0.864 118.933 119.800 -0.006 0.000 2.224 13 Q HA -0.201 4.143 4.340 0.007 0.000 0.203 13 Q C 1.668 177.537 176.000 -0.218 0.000 0.970 13 Q CA 1.630 57.336 55.803 -0.162 0.000 0.865 13 Q CB -0.304 28.267 28.738 -0.279 0.000 0.922 13 Q HN 0.475 nan 8.270 nan 0.000 0.445 14 Y N 0.084 120.362 120.300 -0.038 0.000 2.396 14 Y HA 0.224 4.778 4.550 0.007 0.000 0.292 14 Y C 0.716 176.598 175.900 -0.030 0.000 1.128 14 Y CA 0.114 58.187 58.100 -0.046 0.000 1.194 14 Y CB 0.798 39.247 38.460 -0.018 0.000 1.124 14 Y HN 0.117 nan 8.280 nan 0.000 0.543 15 N N -0.295 118.519 118.700 0.189 0.000 2.594 15 N HA 0.276 5.020 4.740 0.007 0.000 0.280 15 N C -0.363 175.196 175.510 0.082 0.000 1.156 15 N CA 0.222 53.296 53.050 0.040 0.000 0.831 15 N CB 1.673 40.049 38.487 -0.185 0.000 1.379 15 N HN 0.133 nan 8.380 nan 0.000 0.536 16 A N 2.740 125.602 122.820 0.071 0.000 2.208 16 A HA 0.082 4.406 4.320 0.007 0.000 0.209 16 A C 1.250 178.836 177.584 0.004 0.000 1.161 16 A CA 0.694 52.798 52.037 0.111 0.000 0.782 16 A CB 0.095 19.241 19.000 0.243 0.000 0.816 16 A HN 0.391 nan 8.150 nan 0.000 0.477 17 K N -0.398 119.968 120.400 -0.057 0.000 2.410 17 K HA 0.161 4.485 4.320 0.007 0.000 0.200 17 K C -0.948 175.612 176.600 -0.066 0.000 1.023 17 K CA -0.203 56.032 56.287 -0.087 0.000 1.149 17 K CB -0.345 32.090 32.500 -0.109 0.000 0.859 17 K HN 0.477 nan 8.250 nan 0.000 0.514 18 Y N 2.047 122.344 120.300 -0.005 0.000 2.465 18 Y HA -0.041 4.513 4.550 0.007 0.000 0.331 18 Y C 1.245 177.136 175.900 -0.014 0.000 1.102 18 Y CA -0.725 57.372 58.100 -0.005 0.000 1.358 18 Y CB 0.361 38.823 38.460 0.004 0.000 1.213 18 Y HN 0.005 nan 8.280 nan 0.000 0.525 19 S N 3.678 119.484 115.700 0.176 0.000 2.569 19 S HA 0.000 4.474 4.470 0.007 0.000 0.274 19 S C 1.177 175.817 174.600 0.067 0.000 1.353 19 S CA -0.763 57.487 58.200 0.083 0.000 1.023 19 S CB 0.604 63.841 63.200 0.061 0.000 0.876 19 S HN 0.635 nan 8.310 nan 0.000 0.540 20 L N 1.310 122.555 121.223 0.036 0.000 2.046 20 L HA -0.108 4.236 4.340 0.007 0.000 0.208 20 L C 2.172 179.051 176.870 0.015 0.000 1.077 20 L CA 1.937 56.792 54.840 0.025 0.000 0.747 20 L CB -2.110 39.960 42.059 0.018 0.000 0.896 20 L HN 0.727 nan 8.230 nan 0.000 0.432 21 D N -0.004 120.404 120.400 0.014 0.000 2.106 21 D HA -0.202 4.442 4.640 0.007 0.000 0.191 21 D C 2.140 178.434 176.300 -0.009 0.000 0.997 21 D CA 1.328 55.331 54.000 0.005 0.000 0.834 21 D CB -0.023 40.782 40.800 0.008 0.000 0.956 21 D HN 0.407 nan 8.370 nan 0.000 0.448 22 E N 0.045 120.241 120.200 -0.008 0.000 2.038 22 E HA -0.159 4.195 4.350 0.007 0.000 0.195 22 E C 2.317 178.854 176.600 -0.105 0.000 1.000 22 E CA 0.748 57.115 56.400 -0.054 0.000 0.803 22 E CB -0.146 29.531 29.700 -0.038 0.000 0.750 22 E HN 0.341 nan 8.360 nan 0.000 0.448 23 I N 1.129 121.649 120.570 -0.083 0.000 2.226 23 I HA -0.255 3.919 4.170 0.007 0.000 0.245 23 I C 2.594 178.680 176.117 -0.051 0.000 1.100 23 I CA 0.850 62.099 61.300 -0.086 0.000 1.374 23 I CB -0.384 37.599 38.000 -0.028 0.000 1.057 23 I HN 0.087 nan 8.210 nan 0.000 0.413 24 A N 0.823 123.628 122.820 -0.026 0.000 1.908 24 A HA -0.228 4.096 4.320 0.007 0.000 0.218 24 A C 2.438 180.008 177.584 -0.024 0.000 1.181 24 A CA 1.618 53.647 52.037 -0.015 0.000 0.627 24 A CB -0.574 18.424 19.000 -0.003 0.000 0.818 24 A HN 0.319 nan 8.150 nan 0.000 0.445 25 R N -1.029 119.450 120.500 -0.035 0.000 2.073 25 R HA -0.110 4.234 4.340 0.007 0.000 0.229 25 R C 2.346 178.617 176.300 -0.048 0.000 1.120 25 R CA 1.411 57.488 56.100 -0.037 0.000 0.967 25 R CB -0.265 30.011 30.300 -0.040 0.000 0.862 25 R HN 0.800 nan 8.270 nan 0.000 0.436 26 E N 0.920 121.077 120.200 -0.072 0.000 2.051 26 E HA -0.196 4.158 4.350 0.007 0.000 0.192 26 E C 1.527 178.094 176.600 -0.054 0.000 0.991 26 E CA 1.614 57.966 56.400 -0.081 0.000 0.799 26 E CB 0.032 29.655 29.700 -0.129 0.000 0.748 26 E HN 0.298 nan 8.360 nan 0.000 0.449 27 I N -1.754 118.790 120.570 -0.044 0.000 3.578 27 I HA 0.255 4.429 4.170 0.007 0.000 0.295 27 I C 0.086 176.193 176.117 -0.016 0.000 1.280 27 I CA -0.043 61.242 61.300 -0.025 0.000 1.347 27 I CB -0.084 37.907 38.000 -0.016 0.000 1.051 27 I HN -0.064 nan 8.210 nan 0.000 0.460 28 R N 1.233 121.723 120.500 -0.018 0.000 3.125 28 R HA -0.057 4.287 4.340 0.007 0.000 0.258 28 R C -0.781 175.517 176.300 -0.004 0.000 0.968 28 R CA 1.035 57.129 56.100 -0.011 0.000 0.656 28 R CB -2.069 28.224 30.300 -0.011 0.000 1.251 28 R HN 0.860 nan 8.270 nan 0.000 0.428 29 I N -4.147 116.423 120.570 -0.001 0.000 3.004 29 I HA 0.744 4.918 4.170 0.007 0.000 0.305 29 I C -2.403 173.719 176.117 0.009 0.000 1.312 29 I CA -3.050 58.254 61.300 0.007 0.000 0.992 29 I CB 2.710 40.719 38.000 0.016 0.000 1.282 29 I HN -0.183 nan 8.210 nan 0.000 0.449 30 P HA 0.075 nan 4.420 nan 0.000 0.265 30 P C 0.244 177.556 177.300 0.020 0.000 1.193 30 P CA -0.137 62.969 63.100 0.011 0.000 0.765 30 P CB 0.761 32.466 31.700 0.009 0.000 0.823 31 K N 3.427 123.837 120.400 0.016 0.000 2.063 31 K HA -0.237 4.087 4.320 0.007 0.000 0.208 31 K C 1.719 178.339 176.600 0.035 0.000 1.048 31 K CA 1.859 58.159 56.287 0.021 0.000 0.928 31 K CB -0.532 31.977 32.500 0.015 0.000 0.713 31 K HN 0.473 nan 8.250 nan 0.000 0.442 32 A N 0.409 123.249 122.820 0.033 0.000 1.933 32 A HA -0.129 4.195 4.320 0.007 0.000 0.218 32 A C 2.128 179.760 177.584 0.079 0.000 1.175 32 A CA 2.127 54.192 52.037 0.046 0.000 0.628 32 A CB -0.858 18.157 19.000 0.024 0.000 0.814 32 A HN 0.464 nan 8.150 nan 0.000 0.444 33 T N -0.081 114.513 114.554 0.067 0.000 2.857 33 T HA -0.076 4.278 4.350 0.007 0.000 0.266 33 T C 1.812 176.592 174.700 0.133 0.000 1.048 33 T CA 1.330 63.491 62.100 0.103 0.000 1.139 33 T CB -0.288 68.616 68.868 0.060 0.000 0.874 33 T HN 0.355 nan 8.240 nan 0.000 0.455 34 L N 1.215 122.488 121.223 0.082 0.000 1.994 34 L HA 0.027 4.371 4.340 0.007 0.000 0.208 34 L C 2.575 179.486 176.870 0.068 0.000 1.071 34 L CA 1.945 56.824 54.840 0.064 0.000 0.745 34 L CB -1.211 40.872 42.059 0.039 0.000 0.892 34 L HN 0.164 nan 8.230 nan 0.000 0.431 35 S N -1.705 114.039 115.700 0.072 0.000 2.374 35 S HA -0.313 4.161 4.470 0.007 0.000 0.227 35 S C 2.110 176.756 174.600 0.077 0.000 1.037 35 S CA 1.668 59.906 58.200 0.064 0.000 1.024 35 S CB -0.748 62.490 63.200 0.063 0.000 0.861 35 S HN 0.653 nan 8.310 nan 0.000 0.456 36 Y N 1.967 122.276 120.300 0.014 0.000 2.114 36 Y HA -0.083 4.471 4.550 0.007 0.000 0.284 36 Y C 2.395 178.307 175.900 0.019 0.000 1.143 36 Y CA 2.049 60.158 58.100 0.015 0.000 1.135 36 Y CB -0.541 37.925 38.460 0.011 0.000 0.980 36 Y HN 0.192 nan 8.280 nan 0.000 0.499 37 R N -0.016 120.453 120.500 -0.051 0.000 2.091 37 R HA -0.169 4.175 4.340 0.007 0.000 0.238 37 R C 2.318 178.538 176.300 -0.133 0.000 1.136 37 R CA 2.062 58.090 56.100 -0.119 0.000 0.959 37 R CB -0.480 29.836 30.300 0.025 0.000 0.856 37 R HN 0.429 nan 8.270 nan 0.000 0.437 38 I N 0.795 121.328 120.570 -0.061 0.000 2.202 38 I HA -0.283 3.891 4.170 0.007 0.000 0.242 38 I C 2.068 178.155 176.117 -0.049 0.000 1.091 38 I CA 1.418 62.706 61.300 -0.020 0.000 1.368 38 I CB -0.201 37.818 38.000 0.032 0.000 1.058 38 I HN 0.120 nan 8.210 nan 0.000 0.410 39 K N 0.748 121.093 120.400 -0.091 0.000 2.097 39 K HA -0.239 4.085 4.320 0.007 0.000 0.206 39 K C 2.150 178.654 176.600 -0.160 0.000 1.049 39 K CA 1.326 57.555 56.287 -0.096 0.000 0.933 39 K CB -0.161 32.286 32.500 -0.088 0.000 0.717 39 K HN 0.227 nan 8.250 nan 0.000 0.442 40 K N 1.362 121.581 120.400 -0.301 0.000 2.097 40 K HA -0.081 4.243 4.320 0.007 0.000 0.205 40 K C 1.990 178.503 176.600 -0.145 0.000 1.050 40 K CA 0.816 56.932 56.287 -0.285 0.000 0.938 40 K CB 0.032 32.263 32.500 -0.449 0.000 0.718 40 K HN 0.039 nan 8.250 nan 0.000 0.442 41 L N 0.911 122.064 121.223 -0.116 0.000 2.083 41 L HA -0.168 4.176 4.340 0.007 0.000 0.209 41 L C 2.196 179.029 176.870 -0.063 0.000 1.083 41 L CA 1.409 56.205 54.840 -0.073 0.000 0.752 41 L CB -0.342 41.684 42.059 -0.055 0.000 0.899 41 L HN 0.277 nan 8.230 nan 0.000 0.433 42 E N -0.179 119.991 120.200 -0.051 0.000 2.072 42 E HA -0.172 4.182 4.350 0.007 0.000 0.191 42 E C 2.104 178.683 176.600 -0.034 0.000 0.985 42 E CA 0.690 57.068 56.400 -0.037 0.000 0.801 42 E CB 0.027 29.735 29.700 0.012 0.000 0.750 42 E HN 0.270 nan 8.360 nan 0.000 0.452 43 K N 0.967 121.343 120.400 -0.039 0.000 2.148 43 K HA -0.097 4.227 4.320 0.007 0.000 0.204 43 K C 1.172 177.756 176.600 -0.027 0.000 1.050 43 K CA 0.915 57.184 56.287 -0.030 0.000 0.942 43 K CB -0.134 32.344 32.500 -0.038 0.000 0.724 43 K HN 0.109 nan 8.250 nan 0.000 0.446 44 D N -0.264 120.114 120.400 -0.037 0.000 2.336 44 D HA 0.057 4.701 4.640 0.007 0.000 0.229 44 D C 0.954 177.240 176.300 -0.024 0.000 1.061 44 D CA 0.618 54.602 54.000 -0.027 0.000 0.875 44 D CB 0.236 41.018 40.800 -0.030 0.000 0.904 44 D HN 0.360 nan 8.370 nan 0.000 0.525 45 G N 0.290 109.072 108.800 -0.030 0.000 2.162 45 G HA2 -0.345 3.619 3.960 0.007 0.000 0.260 45 G HA3 -0.345 3.619 3.960 0.007 0.000 0.260 45 G C 1.272 176.147 174.900 -0.042 0.000 0.976 45 G CA 0.536 45.618 45.100 -0.030 0.000 0.655 45 G HN 0.335 nan 8.290 nan 0.000 0.533 46 V N 0.354 120.238 119.914 -0.050 0.000 2.283 46 V HA 0.157 4.281 4.120 0.007 0.000 0.243 46 V C 1.769 177.806 176.094 -0.095 0.000 1.039 46 V CA 1.721 63.987 62.300 -0.057 0.000 1.016 46 V CB -0.143 31.650 31.823 -0.050 0.000 0.650 46 V HN 0.458 nan 8.190 nan 0.000 0.449 47 I N 1.337 121.834 120.570 -0.122 0.000 2.301 47 I HA 0.178 4.352 4.170 0.007 0.000 0.292 47 I C 1.111 177.096 176.117 -0.220 0.000 1.046 47 I CA -0.239 60.931 61.300 -0.218 0.000 1.282 47 I CB 1.143 38.995 38.000 -0.247 0.000 1.409 47 I HN 0.118 nan 8.210 nan 0.000 0.484 48 K N 4.468 124.727 120.400 -0.235 0.000 2.228 48 K HA 0.234 4.558 4.320 0.007 0.000 0.202 48 K C 0.810 177.287 176.600 -0.204 0.000 1.051 48 K CA 0.218 56.407 56.287 -0.164 0.000 0.960 48 K CB 0.359 32.797 32.500 -0.102 0.000 0.743 48 K HN 0.868 nan 8.250 nan 0.000 0.458 49 G N -0.474 108.061 108.800 -0.441 0.000 2.317 49 G HA2 0.339 4.303 3.960 0.007 0.000 0.293 49 G HA3 0.339 4.303 3.960 0.007 0.000 0.293 49 G C -2.016 172.374 174.900 -0.850 0.000 1.287 49 G CA -0.941 43.900 45.100 -0.432 0.000 0.850 49 G HN -0.019 nan 8.290 nan 0.000 0.515 50 Y N -0.298 119.851 120.300 -0.253 0.000 2.391 50 Y HA 0.717 5.272 4.550 0.007 0.000 0.341 50 Y C -0.348 175.552 175.900 -0.000 0.000 0.965 50 Y CA -0.687 57.282 58.100 -0.218 0.000 1.067 50 Y CB 2.075 40.491 38.460 -0.073 0.000 1.199 50 Y HN 0.561 nan 8.280 nan 0.000 0.450 51 Y N 0.573 120.944 120.300 0.118 0.000 2.570 51 Y HA 0.802 5.356 4.550 0.006 0.000 0.345 51 Y C -0.121 175.824 175.900 0.076 0.000 1.014 51 Y CA -1.912 56.231 58.100 0.072 0.000 1.063 51 Y CB 1.897 40.378 38.460 0.035 0.000 1.272 51 Y HN 0.638 nan 8.280 nan 0.000 0.477 52 A N 1.215 124.169 122.820 0.224 0.000 2.309 52 A HA 0.368 4.692 4.320 0.007 0.000 0.298 52 A C -1.800 175.869 177.584 0.142 0.000 1.165 52 A CA -0.380 51.740 52.037 0.138 0.000 0.821 52 A CB 0.148 19.188 19.000 0.066 0.000 1.102 52 A HN 0.673 nan 8.150 nan 0.000 0.500 53 Y N 3.335 123.648 120.300 0.021 0.000 2.425 53 Y HA 0.527 5.081 4.550 0.006 0.000 0.347 53 Y C -0.361 175.524 175.900 -0.026 0.000 0.976 53 Y CA -0.696 57.398 58.100 -0.009 0.000 1.190 53 Y CB 0.308 38.759 38.460 -0.016 0.000 1.136 53 Y HN 0.509 nan 8.280 nan 0.000 0.517 54 I N 5.709 125.956 120.570 -0.538 0.000 2.359 54 I HA 0.151 4.326 4.170 0.007 0.000 0.294 54 I C -0.167 175.604 176.117 -0.577 0.000 0.987 54 I CA -0.970 60.081 61.300 -0.415 0.000 1.225 54 I CB 1.199 39.044 38.000 -0.259 0.000 1.366 54 I HN 0.587 nan 8.210 nan 0.000 0.466 55 N N 8.373 126.874 118.700 -0.332 0.000 2.416 55 N HA 0.116 4.860 4.740 0.007 0.000 0.265 55 N C -1.854 173.544 175.510 -0.186 0.000 1.195 55 N CA -1.416 51.493 53.050 -0.235 0.000 0.943 55 N CB 0.930 39.361 38.487 -0.093 0.000 1.115 55 N HN 0.250 nan 8.380 nan 0.000 0.481 56 P HA -0.182 nan 4.420 nan 0.000 0.216 56 P C 0.683 177.940 177.300 -0.071 0.000 1.150 56 P CA 1.449 64.471 63.100 -0.130 0.000 0.843 56 P CB 0.134 31.766 31.700 -0.114 0.000 0.787 57 A N -0.864 121.925 122.820 -0.052 0.000 1.933 57 A HA -0.162 4.162 4.320 0.007 0.000 0.218 57 A C 2.306 179.875 177.584 -0.025 0.000 1.175 57 A CA 1.938 53.960 52.037 -0.024 0.000 0.628 57 A CB -1.473 17.520 19.000 -0.013 0.000 0.814 57 A HN 0.124 nan 8.150 nan 0.000 0.444 58 S N -0.493 115.183 115.700 -0.040 0.000 2.440 58 S HA -0.027 4.447 4.470 0.007 0.000 0.238 58 S C 1.243 175.824 174.600 -0.033 0.000 1.010 58 S CA 1.114 59.293 58.200 -0.036 0.000 0.972 58 S CB -0.269 62.902 63.200 -0.048 0.000 0.774 58 S HN 0.513 nan 8.310 nan 0.000 0.501 59 L N 0.741 121.940 121.223 -0.039 0.000 2.769 59 L HA 0.306 4.650 4.340 0.007 0.000 0.240 59 L C 0.014 176.878 176.870 -0.009 0.000 1.163 59 L CA -0.131 54.691 54.840 -0.030 0.000 0.962 59 L CB -0.544 41.486 42.059 -0.048 0.000 1.258 59 L HN 0.237 nan 8.230 nan 0.000 0.513 60 N N -0.038 118.661 118.700 -0.002 0.000 2.714 60 N HA -0.202 4.542 4.740 0.007 0.000 0.250 60 N C -0.185 175.346 175.510 0.036 0.000 1.117 60 N CA 0.102 53.163 53.050 0.018 0.000 0.719 60 N CB -1.213 37.289 38.487 0.025 0.000 1.081 60 N HN 0.272 nan 8.380 nan 0.000 0.557 61 L N 0.467 121.702 121.223 0.019 0.000 2.395 61 L HA 0.094 4.438 4.340 0.007 0.000 0.268 61 L C 1.145 178.047 176.870 0.052 0.000 1.223 61 L CA 0.114 54.975 54.840 0.035 0.000 1.093 61 L CB 0.308 42.359 42.059 -0.012 0.000 1.349 61 L HN 0.134 nan 8.230 nan 0.000 0.427 62 D N 0.684 121.142 120.400 0.098 0.000 2.366 62 D HA -0.089 4.555 4.640 0.007 0.000 0.205 62 D C -0.035 176.346 176.300 0.135 0.000 1.022 62 D CA 0.420 54.480 54.000 0.100 0.000 0.868 62 D CB 0.358 41.224 40.800 0.110 0.000 0.953 62 D HN 0.263 nan 8.370 nan 0.000 0.514 63 Y N 1.390 121.715 120.300 0.041 0.000 2.717 63 Y HA 0.313 4.867 4.550 0.007 0.000 0.329 63 Y C -0.654 175.255 175.900 0.015 0.000 1.017 63 Y CA -0.960 57.155 58.100 0.025 0.000 1.275 63 Y CB 0.192 38.700 38.460 0.080 0.000 1.109 63 Y HN -0.149 nan 8.280 nan 0.000 0.511 64 I N 6.652 127.143 120.570 -0.132 0.000 2.336 64 I HA 0.422 4.596 4.170 0.007 0.000 0.292 64 I C -0.262 175.733 176.117 -0.202 0.000 0.991 64 I CA -0.900 60.347 61.300 -0.088 0.000 1.227 64 I CB 0.875 38.851 38.000 -0.039 0.000 1.366 64 I HN 0.256 nan 8.210 nan 0.000 0.466 65 V N 4.672 124.492 119.914 -0.158 0.000 3.007 65 V HA 0.686 4.810 4.120 0.007 0.000 0.311 65 V C -0.642 175.352 176.094 -0.167 0.000 1.120 65 V CA -0.775 61.389 62.300 -0.228 0.000 0.980 65 V CB 2.803 34.407 31.823 -0.365 0.000 1.033 65 V HN 0.488 nan 8.190 nan 0.000 0.429 66 I N 2.075 122.564 120.570 -0.134 0.000 2.439 66 I HA 0.560 4.734 4.170 0.007 0.000 0.285 66 I C -0.384 175.707 176.117 -0.043 0.000 1.021 66 I CA -0.129 61.116 61.300 -0.092 0.000 1.091 66 I CB 2.215 40.182 38.000 -0.056 0.000 1.242 66 I HN 0.761 nan 8.210 nan 0.000 0.439 67 T N 3.689 118.241 114.554 -0.003 0.000 2.807 67 T HA 0.350 4.704 4.350 0.007 0.000 0.279 67 T C -0.174 174.601 174.700 0.125 0.000 0.993 67 T CA -0.538 61.623 62.100 0.101 0.000 0.970 67 T CB 1.727 70.744 68.868 0.247 0.000 0.950 67 T HN 0.381 nan 8.240 nan 0.000 0.441 68 S N 2.099 117.866 115.700 0.111 0.000 2.457 68 S HA 0.568 5.042 4.470 0.007 0.000 0.289 68 S C -0.290 174.390 174.600 0.133 0.000 1.163 68 S CA -0.663 57.598 58.200 0.102 0.000 1.078 68 S CB 0.668 63.901 63.200 0.055 0.000 0.987 68 S HN 0.498 nan 8.310 nan 0.000 0.482 69 V N 4.909 124.925 119.914 0.170 0.000 2.483 69 V HA 0.389 4.513 4.120 0.007 0.000 0.297 69 V C -0.233 175.980 176.094 0.199 0.000 1.027 69 V CA -0.857 61.546 62.300 0.171 0.000 0.855 69 V CB 1.637 33.560 31.823 0.166 0.000 0.995 69 V HN 0.716 nan 8.190 nan 0.000 0.424 70 K N 3.050 123.527 120.400 0.128 0.000 2.156 70 K HA 0.822 5.146 4.320 0.007 0.000 0.271 70 K C -0.134 176.507 176.600 0.067 0.000 0.995 70 K CA -0.299 56.059 56.287 0.120 0.000 0.890 70 K CB 2.121 34.688 32.500 0.111 0.000 1.073 70 K HN 0.806 nan 8.250 nan 0.000 0.454 71 A N 2.533 125.337 122.820 -0.026 0.000 2.320 71 A HA 0.332 4.656 4.320 0.007 0.000 0.334 71 A C -0.521 176.945 177.584 -0.198 0.000 1.147 71 A CA -0.700 51.191 52.037 -0.243 0.000 0.820 71 A CB 0.822 19.446 19.000 -0.627 0.000 1.218 71 A HN 0.754 nan 8.150 nan 0.000 0.482 72 K N 0.722 121.051 120.400 -0.118 0.000 2.295 72 K HA 0.296 4.620 4.320 0.007 0.000 0.270 72 K C -1.259 175.497 176.600 0.260 0.000 1.011 72 K CA 0.033 56.366 56.287 0.077 0.000 0.953 72 K CB 0.197 32.625 32.500 -0.120 0.000 0.956 72 K HN 0.602 nan 8.250 nan 0.000 0.477 73 Y N 0.888 121.407 120.300 0.364 0.000 2.316 73 Y HA 0.437 4.989 4.550 0.003 0.000 0.324 73 Y C 0.915 177.027 175.900 0.354 0.000 1.267 73 Y CA 0.955 59.288 58.100 0.389 0.000 1.311 73 Y CB 1.798 40.392 38.460 0.223 0.000 1.267 73 Y HN 0.915 nan 8.280 nan 0.000 0.516 74 G N 1.426 110.397 108.800 0.284 0.000 2.555 74 G HA2 -0.032 3.932 3.960 0.007 0.000 0.686 74 G HA3 -0.032 3.932 3.960 0.007 0.000 0.686 74 G C -0.292 174.417 174.900 -0.319 0.000 1.275 74 G CA -0.550 44.578 45.100 0.047 0.000 0.871 74 G HN 0.708 nan 8.290 nan 0.000 0.603 75 K N -1.010 119.181 120.400 -0.348 0.000 1.824 75 K HA -0.329 3.995 4.320 0.007 0.000 0.120 75 K C 0.998 177.405 176.600 -0.321 0.000 1.268 75 K CA 1.861 57.886 56.287 -0.435 0.000 0.420 75 K CB -0.921 31.093 32.500 -0.809 0.000 0.586 75 K HN 0.814 nan 8.250 nan 0.000 0.907 76 N N -0.216 118.277 118.700 -0.345 0.000 2.365 76 N HA 0.182 4.926 4.740 0.007 0.000 0.257 76 N C 0.719 176.229 175.510 0.000 0.000 1.287 76 N CA -0.139 52.838 53.050 -0.123 0.000 0.882 76 N CB 0.364 38.807 38.487 -0.073 0.000 1.250 76 N HN 0.341 nan 8.380 nan 0.000 0.507 77 Y N 0.026 120.356 120.300 0.050 0.000 2.114 77 Y HA -0.296 4.258 4.550 0.007 0.000 0.282 77 Y C 2.067 177.975 175.900 0.014 0.000 1.165 77 Y CA 1.237 59.347 58.100 0.017 0.000 1.148 77 Y CB -0.211 38.252 38.460 0.004 0.000 0.972 77 Y HN 0.341 nan 8.280 nan 0.000 0.504 78 H N -0.813 118.342 119.070 0.141 0.000 2.253 78 H HA -0.194 4.364 4.556 0.004 0.000 0.296 78 H C 2.338 177.798 175.328 0.220 0.000 1.074 78 H CA 2.145 58.291 56.048 0.163 0.000 1.263 78 H CB -0.817 28.897 29.762 -0.080 0.000 1.363 78 H HN 0.040 nan 8.280 nan 0.000 0.489 79 V N 0.880 120.921 119.914 0.212 0.000 2.332 79 V HA -0.274 3.850 4.120 0.007 0.000 0.248 79 V C 2.063 178.201 176.094 0.073 0.000 1.055 79 V CA 2.155 64.536 62.300 0.135 0.000 1.038 79 V CB -0.465 31.390 31.823 0.053 0.000 0.651 79 V HN 0.505 nan 8.190 nan 0.000 0.450 80 E N -0.304 119.930 120.200 0.057 0.000 2.051 80 E HA -0.253 4.101 4.350 0.007 0.000 0.192 80 E C 2.150 178.716 176.600 -0.056 0.000 0.991 80 E CA 1.420 57.827 56.400 0.013 0.000 0.799 80 E CB -0.281 29.447 29.700 0.048 0.000 0.748 80 E HN 0.425 nan 8.360 nan 0.000 0.449 81 L N 0.960 122.135 121.223 -0.080 0.000 2.042 81 L HA -0.084 4.260 4.340 0.007 0.000 0.210 81 L C 2.201 178.791 176.870 -0.466 0.000 1.076 81 L CA 2.237 56.936 54.840 -0.234 0.000 0.749 81 L CB -0.963 40.963 42.059 -0.221 0.000 0.893 81 L HN 0.114 nan 8.230 nan 0.000 0.432 82 G N -0.821 107.615 108.800 -0.607 0.000 2.469 82 G HA2 -0.350 3.614 3.960 0.007 0.000 0.219 82 G HA3 -0.350 3.614 3.960 0.007 0.000 0.219 82 G C 1.415 176.143 174.900 -0.288 0.000 1.150 82 G CA 1.170 45.853 45.100 -0.694 0.000 0.763 82 G HN 0.614 nan 8.290 nan 0.000 0.561 83 N N 0.178 118.784 118.700 -0.156 0.000 2.142 83 N HA -0.051 4.693 4.740 0.007 0.000 0.186 83 N C 2.151 177.600 175.510 -0.102 0.000 1.023 83 N CA 0.916 53.911 53.050 -0.091 0.000 0.852 83 N CB -0.099 38.358 38.487 -0.050 0.000 0.998 83 N HN 0.287 nan 8.380 nan 0.000 0.424 84 K N 0.867 121.190 120.400 -0.130 0.000 2.097 84 K HA -0.056 4.269 4.320 0.007 0.000 0.205 84 K C 1.931 178.453 176.600 -0.129 0.000 1.050 84 K CA 0.792 57.007 56.287 -0.120 0.000 0.938 84 K CB -0.101 32.320 32.500 -0.132 0.000 0.718 84 K HN 0.184 nan 8.250 nan 0.000 0.442 85 L N 0.517 121.635 121.223 -0.175 0.000 2.056 85 L HA -0.134 4.210 4.340 0.007 0.000 0.207 85 L C 2.539 179.380 176.870 -0.050 0.000 1.078 85 L CA 1.050 55.812 54.840 -0.130 0.000 0.749 85 L CB -0.554 41.387 42.059 -0.197 0.000 0.901 85 L HN 0.183 nan 8.230 nan 0.000 0.433 86 A N -0.621 122.154 122.820 -0.075 0.000 2.121 86 A HA -0.182 4.142 4.320 0.007 0.000 0.218 86 A C 2.083 179.662 177.584 -0.009 0.000 1.154 86 A CA 1.140 53.153 52.037 -0.039 0.000 0.679 86 A CB -0.316 18.655 19.000 -0.049 0.000 0.795 86 A HN 0.540 nan 8.150 nan 0.000 0.458 87 Q N -0.632 119.158 119.800 -0.016 0.000 2.424 87 Q HA 0.237 4.581 4.340 0.007 0.000 0.204 87 Q C -0.214 175.800 176.000 0.023 0.000 0.933 87 Q CA -0.117 55.685 55.803 -0.002 0.000 0.929 87 Q CB 0.157 28.884 28.738 -0.019 0.000 1.037 87 Q HN 0.645 nan 8.270 nan 0.000 0.511 88 I N 3.308 123.904 120.570 0.044 0.000 2.598 88 I HA 0.050 4.224 4.170 0.007 0.000 0.284 88 I C -2.120 174.091 176.117 0.158 0.000 1.140 88 I CA -1.978 59.381 61.300 0.098 0.000 1.420 88 I CB 0.335 38.426 38.000 0.150 0.000 1.387 88 I HN -0.185 nan 8.210 nan 0.000 0.553 89 P HA 0.039 nan 4.420 nan 0.000 0.265 89 P C 0.822 178.269 177.300 0.246 0.000 1.193 89 P CA 0.692 63.889 63.100 0.162 0.000 0.765 89 P CB 0.695 32.484 31.700 0.148 0.000 0.823 90 G N 1.292 110.148 108.800 0.093 0.000 2.284 90 G HA2 -0.223 3.741 3.960 0.007 0.000 0.230 90 G HA3 -0.223 3.741 3.960 0.007 0.000 0.230 90 G C 0.058 174.913 174.900 -0.075 0.000 1.021 90 G CA -0.192 44.822 45.100 -0.144 0.000 0.619 90 G HN 0.538 nan 8.290 nan 0.000 0.510 91 V N 3.346 123.309 119.914 0.081 0.000 2.439 91 V HA 0.372 4.497 4.120 0.007 0.000 0.271 91 V C 1.394 177.518 176.094 0.050 0.000 1.040 91 V CA 0.644 62.961 62.300 0.028 0.000 1.002 91 V CB 0.316 32.204 31.823 0.108 0.000 1.000 91 V HN 0.580 nan 8.190 nan 0.000 0.477 92 W N 3.734 125.007 121.300 -0.045 0.000 2.993 92 W HA 0.498 5.164 4.660 0.010 0.000 0.290 92 W C 0.262 176.742 176.519 -0.064 0.000 1.203 92 W CA 0.282 57.597 57.345 -0.051 0.000 1.582 92 W CB 0.542 29.971 29.460 -0.051 0.000 1.033 92 W HN 0.607 nan 8.180 nan 0.000 0.594 93 G N 1.728 110.181 108.800 -0.579 0.000 2.687 93 G HA2 0.512 4.476 3.960 0.007 0.000 0.301 93 G HA3 0.512 4.476 3.960 0.007 0.000 0.301 93 G C -2.054 172.489 174.900 -0.595 0.000 1.416 93 G CA -0.396 44.310 45.100 -0.658 0.000 1.005 93 G HN -0.099 nan 8.290 nan 0.000 0.509 94 V N 2.435 121.965 119.914 -0.640 0.000 2.569 94 V HA 0.547 4.671 4.120 0.007 0.000 0.301 94 V C -1.358 174.515 176.094 -0.369 0.000 1.044 94 V CA -0.764 61.339 62.300 -0.328 0.000 0.874 94 V CB 1.071 32.817 31.823 -0.128 0.000 1.002 94 V HN 0.730 nan 8.190 nan 0.000 0.424 95 Y N 3.583 123.985 120.300 0.169 0.000 2.512 95 Y HA 0.665 5.218 4.550 0.006 0.000 0.348 95 Y C -0.677 175.357 175.900 0.222 0.000 0.990 95 Y CA -1.016 57.191 58.100 0.178 0.000 1.033 95 Y CB 2.114 40.615 38.460 0.069 0.000 1.259 95 Y HN 0.592 nan 8.280 nan 0.000 0.461 96 F N 3.795 123.866 119.950 0.202 0.000 2.427 96 F HA 0.710 5.245 4.527 0.012 0.000 0.346 96 F C -0.621 175.160 175.800 -0.030 0.000 1.120 96 F CA -0.920 57.016 58.000 -0.106 0.000 1.033 96 F CB 0.817 39.654 39.000 -0.271 0.000 1.126 96 F HN 0.317 nan 8.300 nan 0.000 0.462 97 V N 5.064 124.578 119.914 -0.666 0.000 2.914 97 V HA 0.627 4.751 4.120 0.007 0.000 0.314 97 V C -0.860 175.007 176.094 -0.379 0.000 1.084 97 V CA -1.081 61.018 62.300 -0.335 0.000 0.963 97 V CB 1.648 33.337 31.823 -0.223 0.000 1.025 97 V HN 0.799 nan 8.190 nan 0.000 0.432 98 L N 2.746 123.889 121.223 -0.134 0.000 2.454 98 L HA 0.786 5.130 4.340 0.007 0.000 0.256 98 L C 1.569 178.391 176.870 -0.080 0.000 1.136 98 L CA 0.588 55.389 54.840 -0.064 0.000 0.804 98 L CB 0.923 42.986 42.059 0.006 0.000 1.181 98 L HN 1.242 nan 8.230 nan 0.000 0.469 99 G N 0.280 109.054 108.800 -0.043 0.000 5.064 99 G HA2 -0.277 3.687 3.960 0.007 0.000 0.277 99 G HA3 -0.277 3.687 3.960 0.007 0.000 0.277 99 G C 0.600 175.475 174.900 -0.042 0.000 1.580 99 G CA 0.203 45.280 45.100 -0.039 0.000 1.109 99 G HN 0.591 nan 8.290 nan 0.000 0.695 100 D N 2.140 122.494 120.400 -0.076 0.000 2.347 100 D HA 0.100 4.744 4.640 0.007 0.000 0.213 100 D C 1.033 177.281 176.300 -0.086 0.000 0.985 100 D CA 0.622 54.583 54.000 -0.066 0.000 0.879 100 D CB -0.447 40.305 40.800 -0.080 0.000 0.919 100 D HN 0.656 nan 8.370 nan 0.000 0.526 101 N N 2.158 120.764 118.700 -0.157 0.000 2.686 101 N HA -0.169 4.575 4.740 0.007 0.000 0.261 101 N C -0.997 174.321 175.510 -0.319 0.000 1.001 101 N CA 0.746 53.691 53.050 -0.176 0.000 0.764 101 N CB -0.628 37.937 38.487 0.130 0.000 0.898 101 N HN 0.426 nan 8.380 nan 0.000 0.544 102 D N -1.089 118.839 120.400 -0.786 0.000 2.825 102 D HA 0.442 5.086 4.640 0.007 0.000 0.327 102 D C -0.785 175.013 176.300 -0.837 0.000 1.277 102 D CA -0.554 53.081 54.000 -0.609 0.000 0.950 102 D CB 0.093 40.817 40.800 -0.126 0.000 1.438 102 D HN -0.078 nan 8.370 nan 0.000 0.526 103 F N -0.353 119.525 119.950 -0.119 0.000 2.399 103 F HA 0.546 5.077 4.527 0.006 0.000 0.334 103 F C 0.299 176.102 175.800 0.006 0.000 1.097 103 F CA -0.615 57.386 58.000 0.001 0.000 1.076 103 F CB 1.281 40.347 39.000 0.110 0.000 1.162 103 F HN 0.081 nan 8.300 nan 0.000 0.495 104 I N 3.610 124.327 120.570 0.244 0.000 2.389 104 I HA 0.372 4.546 4.170 0.007 0.000 0.288 104 I C -1.159 175.070 176.117 0.188 0.000 0.999 104 I CA -0.822 60.582 61.300 0.174 0.000 1.129 104 I CB 1.677 39.750 38.000 0.122 0.000 1.288 104 I HN 0.164 nan 8.210 nan 0.000 0.444 105 V N 6.824 126.797 119.914 0.098 0.000 2.384 105 V HA 0.433 4.557 4.120 0.007 0.000 0.287 105 V C 0.134 176.122 176.094 -0.177 0.000 1.020 105 V CA -0.623 61.672 62.300 -0.009 0.000 0.850 105 V CB 1.616 33.518 31.823 0.132 0.000 0.987 105 V HN 0.577 nan 8.190 nan 0.000 0.436 106 M N 4.429 123.770 119.600 -0.433 0.000 2.238 106 M HA 0.827 5.311 4.480 0.007 0.000 0.350 106 M C -0.083 175.760 176.300 -0.761 0.000 1.138 106 M CA -0.189 54.681 55.300 -0.716 0.000 1.040 106 M CB 1.196 32.883 32.600 -1.521 0.000 1.639 106 M HN 0.747 nan 8.290 nan 0.000 0.451 107 A N 3.823 126.401 122.820 -0.404 0.000 2.594 107 A HA 0.932 5.256 4.320 0.007 0.000 0.291 107 A C -1.012 176.505 177.584 -0.112 0.000 1.105 107 A CA -0.926 50.968 52.037 -0.240 0.000 0.694 107 A CB 2.131 21.005 19.000 -0.209 0.000 1.291 107 A HN 0.827 nan 8.150 nan 0.000 0.410 108 R N -0.083 120.234 120.500 -0.306 0.000 2.621 108 R HA 0.642 4.986 4.340 0.007 0.000 0.284 108 R C -2.025 173.871 176.300 -0.673 0.000 0.998 108 R CA -0.429 55.521 56.100 -0.251 0.000 0.895 108 R CB 1.908 32.175 30.300 -0.055 0.000 1.195 108 R HN 0.689 nan 8.270 nan 0.000 0.450 109 Y N 0.150 120.547 120.300 0.163 0.000 2.615 109 Y HA 0.292 4.845 4.550 0.005 0.000 0.341 109 Y C 0.924 176.914 175.900 0.150 0.000 1.089 109 Y CA -1.133 57.068 58.100 0.169 0.000 1.049 109 Y CB 1.808 40.410 38.460 0.237 0.000 1.296 109 Y HN 0.352 nan 8.280 nan 0.000 0.470 110 K N -0.026 120.527 120.400 0.256 0.000 2.103 110 K HA 0.058 4.383 4.320 0.007 0.000 0.204 110 K C 0.239 176.937 176.600 0.163 0.000 1.052 110 K CA 1.544 57.928 56.287 0.161 0.000 0.945 110 K CB 0.094 32.658 32.500 0.107 0.000 0.722 110 K HN 0.778 nan 8.250 nan 0.000 0.443 111 T N -3.478 111.155 114.554 0.133 0.000 2.787 111 T HA 0.261 4.615 4.350 0.007 0.000 0.297 111 T C 0.496 174.988 174.700 -0.347 0.000 1.221 111 T CA -1.050 61.037 62.100 -0.022 0.000 1.006 111 T CB 2.229 71.077 68.868 -0.034 0.000 1.328 111 T HN 0.004 nan 8.240 nan 0.000 0.509 112 R N 0.420 120.473 120.500 -0.746 0.000 2.083 112 R HA -0.160 4.184 4.340 0.007 0.000 0.237 112 R C 1.714 177.813 176.300 -0.336 0.000 1.137 112 R CA 2.284 57.766 56.100 -1.029 0.000 0.951 112 R CB -0.497 29.447 30.300 -0.593 0.000 0.851 112 R HN 0.786 nan 8.270 nan 0.000 0.434 113 E N 0.428 120.508 120.200 -0.200 0.000 2.058 113 E HA -0.236 4.118 4.350 0.007 0.000 0.194 113 E C 1.844 178.378 176.600 -0.109 0.000 0.997 113 E CA 1.878 58.210 56.400 -0.113 0.000 0.801 113 E CB -0.126 29.531 29.700 -0.073 0.000 0.746 113 E HN 0.498 nan 8.360 nan 0.000 0.450 114 E N -0.464 119.689 120.200 -0.078 0.000 2.077 114 E HA -0.204 4.150 4.350 0.007 0.000 0.193 114 E C 1.855 178.307 176.600 -0.246 0.000 0.989 114 E CA 0.912 57.276 56.400 -0.060 0.000 0.800 114 E CB -0.193 29.564 29.700 0.095 0.000 0.746 114 E HN 0.286 nan 8.360 nan 0.000 0.452 115 F N 1.089 120.790 119.950 -0.416 0.000 2.095 115 F HA -0.265 4.265 4.527 0.004 0.000 0.298 115 F C 2.020 177.617 175.800 -0.339 0.000 1.104 115 F CA 1.557 59.181 58.000 -0.626 0.000 1.232 115 F CB -0.225 38.650 39.000 -0.208 0.000 0.987 115 F HN 0.064 nan 8.300 nan 0.000 0.475 116 M N 0.358 119.701 119.600 -0.427 0.000 2.086 116 M HA -0.199 4.285 4.480 0.007 0.000 0.261 116 M C 2.320 178.406 176.300 -0.357 0.000 1.067 116 M CA 1.938 56.980 55.300 -0.430 0.000 1.116 116 M CB -1.554 30.942 32.600 -0.173 0.000 1.348 116 M HN 0.389 nan 8.290 nan 0.000 0.407 117 E N 0.432 120.479 120.200 -0.255 0.000 2.047 117 E HA -0.175 4.179 4.350 0.007 0.000 0.191 117 E C 1.907 178.388 176.600 -0.197 0.000 0.987 117 E CA 1.186 57.474 56.400 -0.187 0.000 0.799 117 E CB 0.212 29.840 29.700 -0.120 0.000 0.752 117 E HN 0.463 nan 8.360 nan 0.000 0.449 118 K N -0.978 119.284 120.400 -0.231 0.000 2.186 118 K HA -0.019 4.305 4.320 0.007 0.000 0.202 118 K C 1.710 178.221 176.600 -0.148 0.000 1.052 118 K CA 0.799 56.997 56.287 -0.149 0.000 0.965 118 K CB 0.086 32.564 32.500 -0.038 0.000 0.746 118 K HN 0.124 nan 8.250 nan 0.000 0.457 119 F N 0.320 119.969 119.950 -0.503 0.000 2.484 119 F HA 0.058 4.587 4.527 0.003 0.000 0.268 119 F C 1.856 177.397 175.800 -0.432 0.000 0.965 119 F CA -0.102 57.657 58.000 -0.401 0.000 1.119 119 F CB -0.359 38.414 39.000 -0.377 0.000 1.153 119 F HN -0.251 nan 8.300 nan 0.000 0.689 120 L N 1.493 122.376 121.223 -0.567 0.000 1.990 120 L HA -0.234 4.110 4.340 0.007 0.000 0.213 120 L C 2.146 178.799 176.870 -0.362 0.000 1.072 120 L CA 2.163 56.721 54.840 -0.470 0.000 0.755 120 L CB -0.934 40.807 42.059 -0.529 0.000 0.889 120 L HN 0.323 nan 8.230 nan 0.000 0.432 121 E N -1.142 118.865 120.200 -0.322 0.000 2.110 121 E HA -0.269 4.085 4.350 0.007 0.000 0.193 121 E C 2.327 178.790 176.600 -0.229 0.000 0.988 121 E CA 1.132 57.397 56.400 -0.226 0.000 0.804 121 E CB -0.212 29.377 29.700 -0.184 0.000 0.745 121 E HN 0.431 nan 8.360 nan 0.000 0.458 122 R N 0.841 121.174 120.500 -0.278 0.000 2.066 122 R HA -0.120 4.224 4.340 0.007 0.000 0.232 122 R C 2.293 178.418 176.300 -0.293 0.000 1.131 122 R CA 1.147 57.093 56.100 -0.257 0.000 0.955 122 R CB -0.114 30.033 30.300 -0.255 0.000 0.851 122 R HN 0.030 nan 8.270 nan 0.000 0.432 123 V N 1.371 121.028 119.914 -0.428 0.000 2.407 123 V HA -0.270 3.854 4.120 0.007 0.000 0.248 123 V C 2.426 178.376 176.094 -0.241 0.000 1.055 123 V CA 1.846 63.912 62.300 -0.391 0.000 1.049 123 V CB -0.390 31.100 31.823 -0.555 0.000 0.662 123 V HN 0.400 nan 8.190 nan 0.000 0.455 124 M N 0.820 120.294 119.600 -0.211 0.000 2.267 124 M HA -0.145 4.339 4.480 0.007 0.000 0.263 124 M C 2.173 178.400 176.300 -0.122 0.000 1.063 124 M CA 2.032 57.250 55.300 -0.138 0.000 1.090 124 M CB -0.537 31.992 32.600 -0.118 0.000 1.392 124 M HN 0.585 nan 8.290 nan 0.000 0.422 125 S N -0.144 115.474 115.700 -0.137 0.000 2.603 125 S HA 0.159 4.633 4.470 0.007 0.000 0.220 125 S C 0.640 175.173 174.600 -0.112 0.000 0.967 125 S CA -0.204 57.929 58.200 -0.112 0.000 0.920 125 S CB -0.580 62.555 63.200 -0.109 0.000 0.773 125 S HN 0.386 nan 8.310 nan 0.000 0.529 126 I N 3.814 124.306 120.570 -0.130 0.000 2.322 126 I HA 0.210 4.384 4.170 0.007 0.000 0.292 126 I C -1.191 174.851 176.117 -0.124 0.000 1.060 126 I CA -2.115 59.108 61.300 -0.128 0.000 1.309 126 I CB 1.258 39.169 38.000 -0.149 0.000 1.415 126 I HN 0.068 nan 8.210 nan 0.000 0.492 127 P HA -0.196 nan 4.420 nan 0.000 0.220 127 P C 0.834 178.023 177.300 -0.184 0.000 1.148 127 P CA 1.288 64.310 63.100 -0.130 0.000 0.803 127 P CB 0.104 31.736 31.700 -0.115 0.000 0.782 128 E N 0.269 120.328 120.200 -0.236 0.000 2.494 128 E HA 0.040 4.394 4.350 0.007 0.000 0.193 128 E C 0.155 176.627 176.600 -0.213 0.000 1.074 128 E CA -0.006 56.188 56.400 -0.343 0.000 0.867 128 E CB -0.501 28.927 29.700 -0.454 0.000 0.924 128 E HN 0.070 nan 8.360 nan 0.000 0.502 129 V N 2.151 121.977 119.914 -0.146 0.000 2.461 129 V HA 0.025 4.149 4.120 0.007 0.000 0.275 129 V C 1.223 177.281 176.094 -0.059 0.000 1.047 129 V CA -0.010 62.236 62.300 -0.091 0.000 0.955 129 V CB 1.338 33.111 31.823 -0.084 0.000 0.988 129 V HN 0.154 nan 8.190 nan 0.000 0.471 130 E N 4.127 124.315 120.200 -0.020 0.000 2.127 130 E HA 0.159 4.513 4.350 0.007 0.000 0.191 130 E C 0.571 177.184 176.600 0.022 0.000 0.964 130 E CA 0.765 57.172 56.400 0.011 0.000 0.832 130 E CB 0.449 30.184 29.700 0.058 0.000 0.790 130 E HN 0.558 nan 8.360 nan 0.000 0.465 131 R N -0.733 119.787 120.500 0.034 0.000 2.692 131 R HA 0.390 4.734 4.340 0.007 0.000 0.269 131 R C -1.103 175.229 176.300 0.052 0.000 1.030 131 R CA -0.238 55.886 56.100 0.041 0.000 0.882 131 R CB 1.330 31.660 30.300 0.051 0.000 1.250 131 R HN 0.187 nan 8.270 nan 0.000 0.465 132 T N -2.777 111.813 114.554 0.060 0.000 2.900 132 T HA 0.606 4.960 4.350 0.007 0.000 0.303 132 T C -0.991 173.765 174.700 0.094 0.000 1.142 132 T CA -0.757 61.396 62.100 0.088 0.000 1.007 132 T CB 2.073 71.001 68.868 0.100 0.000 1.156 132 T HN 0.349 nan 8.240 nan 0.000 0.490 133 S N 1.098 116.862 115.700 0.107 0.000 2.776 133 S HA 0.562 5.036 4.470 0.007 0.000 0.284 133 S C -0.920 173.742 174.600 0.104 0.000 1.160 133 S CA -0.497 57.757 58.200 0.091 0.000 1.051 133 S CB 1.093 64.328 63.200 0.059 0.000 1.037 133 S HN 0.883 nan 8.310 nan 0.000 0.485 134 T N 5.675 120.300 114.554 0.118 0.000 2.743 134 T HA 0.402 4.756 4.350 0.007 0.000 0.292 134 T C -0.668 174.038 174.700 0.010 0.000 0.972 134 T CA -0.587 61.572 62.100 0.098 0.000 0.967 134 T CB 1.021 70.006 68.868 0.195 0.000 0.926 134 T HN 0.546 nan 8.240 nan 0.000 0.459 135 Q N 2.750 122.531 119.800 -0.031 0.000 2.303 135 Q HA 0.346 4.690 4.340 0.007 0.000 0.257 135 Q C -0.413 175.509 176.000 -0.131 0.000 0.941 135 Q CA -0.438 55.328 55.803 -0.061 0.000 0.931 135 Q CB 1.726 30.437 28.738 -0.044 0.000 1.215 135 Q HN 0.414 nan 8.270 nan 0.000 0.437 136 V N 3.504 123.320 119.914 -0.164 0.000 2.427 136 V HA 0.089 4.213 4.120 0.007 0.000 0.268 136 V C 0.392 176.362 176.094 -0.207 0.000 1.046 136 V CA -0.501 61.637 62.300 -0.271 0.000 0.970 136 V CB 1.130 32.758 31.823 -0.325 0.000 1.001 136 V HN 0.468 nan 8.190 nan 0.000 0.476 137 V N 6.923 126.715 119.914 -0.203 0.000 2.446 137 V HA 0.038 4.162 4.120 0.007 0.000 0.276 137 V C 0.974 176.986 176.094 -0.137 0.000 1.030 137 V CA 0.444 62.668 62.300 -0.127 0.000 1.033 137 V CB 1.161 32.936 31.823 -0.081 0.000 0.993 137 V HN 0.842 nan 8.190 nan 0.000 0.477 138 V N 1.750 121.605 119.914 -0.097 0.000 3.528 138 V HA 0.511 4.635 4.120 0.007 0.000 0.294 138 V C 0.220 176.286 176.094 -0.046 0.000 1.404 138 V CA -0.011 62.240 62.300 -0.082 0.000 1.065 138 V CB -0.066 31.715 31.823 -0.071 0.000 0.904 138 V HN 0.736 nan 8.190 nan 0.000 0.435 139 K N 0.896 121.275 120.400 -0.035 0.000 2.587 139 K HA 0.520 4.844 4.320 0.007 0.000 0.256 139 K C -1.643 174.955 176.600 -0.003 0.000 0.974 139 K CA -0.414 55.864 56.287 -0.015 0.000 0.855 139 K CB 1.331 33.823 32.500 -0.012 0.000 1.292 139 K HN 0.240 nan 8.250 nan 0.000 0.444 140 I N 7.310 127.885 120.570 0.007 0.000 2.307 140 I HA 0.184 4.358 4.170 0.007 0.000 0.287 140 I C 0.910 177.042 176.117 0.024 0.000 1.054 140 I CA -0.689 60.624 61.300 0.022 0.000 1.218 140 I CB 0.743 38.762 38.000 0.031 0.000 1.398 140 I HN 0.649 nan 8.210 nan 0.000 0.475 141 I N 4.003 124.587 120.570 0.023 0.000 2.286 141 I HA -0.043 4.131 4.170 0.007 0.000 0.245 141 I C 1.027 177.162 176.117 0.030 0.000 1.104 141 I CA 1.431 62.745 61.300 0.023 0.000 1.397 141 I CB -0.650 37.362 38.000 0.021 0.000 1.072 141 I HN 0.555 nan 8.210 nan 0.000 0.417 142 K N 0.500 120.922 120.400 0.037 0.000 2.557 142 K HA 0.313 4.637 4.320 0.007 0.000 0.261 142 K C -1.093 175.535 176.600 0.046 0.000 0.932 142 K CA -0.399 55.911 56.287 0.039 0.000 0.829 142 K CB 2.188 34.716 32.500 0.046 0.000 1.358 142 K HN -0.026 nan 8.250 nan 0.000 0.430 143 E N 2.499 122.718 120.200 0.031 0.000 2.738 143 E HA 0.202 4.556 4.350 0.007 0.000 0.347 143 E C -1.698 174.884 176.600 -0.031 0.000 1.077 143 E CA -0.190 56.228 56.400 0.029 0.000 0.755 143 E CB 1.086 30.814 29.700 0.048 0.000 1.576 143 E HN 0.479 nan 8.360 nan 0.000 0.379 144 S N 4.515 120.184 115.700 -0.052 0.000 2.204 144 S HA 0.215 4.689 4.470 0.007 0.000 0.178 144 S C -1.633 172.897 174.600 -0.117 0.000 1.493 144 S CA -0.787 57.324 58.200 -0.150 0.000 1.266 144 S CB 0.979 64.076 63.200 -0.170 0.000 1.232 144 S HN 0.498 nan 8.310 nan 0.000 0.406 145 P HA -0.153 nan 4.420 nan 0.000 0.223 145 P C 1.074 178.337 177.300 -0.063 0.000 1.144 145 P CA 1.051 64.142 63.100 -0.014 0.000 0.783 145 P CB -0.015 31.693 31.700 0.014 0.000 0.771 146 N N 0.165 118.778 118.700 -0.145 0.000 2.381 146 N HA -0.076 4.668 4.740 0.007 0.000 0.182 146 N C 0.636 175.968 175.510 -0.298 0.000 1.025 146 N CA 0.605 53.538 53.050 -0.196 0.000 0.888 146 N CB -0.636 37.709 38.487 -0.237 0.000 0.965 146 N HN 0.111 nan 8.380 nan 0.000 0.438 147 I N 3.119 123.465 120.570 -0.373 0.000 2.329 147 I HA -0.005 4.169 4.170 0.007 0.000 0.295 147 I C 1.367 177.251 176.117 -0.388 0.000 1.109 147 I CA -0.199 60.764 61.300 -0.561 0.000 1.297 147 I CB 0.597 38.147 38.000 -0.750 0.000 1.433 147 I HN -0.017 nan 8.210 nan 0.000 0.509 148 V N 4.838 124.592 119.914 -0.267 0.000 3.645 148 V HA 0.390 4.514 4.120 0.007 0.000 0.275 148 V C 0.642 176.761 176.094 0.042 0.000 1.356 148 V CA 0.318 62.598 62.300 -0.033 0.000 1.051 148 V CB 0.064 31.874 31.823 -0.021 0.000 0.828 148 V HN 0.421 nan 8.190 nan 0.000 0.441 149 I N 1.248 121.753 120.570 -0.107 0.000 2.411 149 I HA 0.543 4.717 4.170 0.007 0.000 0.284 149 I C -0.608 175.483 176.117 -0.043 0.000 1.012 149 I CA -0.409 60.905 61.300 0.024 0.000 1.119 149 I CB 1.426 39.431 38.000 0.008 0.000 1.261 149 I HN 0.024 nan 8.210 nan 0.000 0.448 150 F N 0.000 119.968 119.950 0.030 0.000 2.286 150 F HA 0.000 4.531 4.527 0.007 0.000 0.279 150 F CA 0.000 58.031 58.000 0.052 0.000 1.383 150 F CB 0.000 39.019 39.000 0.031 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574