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 2cct_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYETLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.621 176.600 0.035 0.000 1.382 16 E CA 0.000 56.416 56.400 0.026 0.000 0.976 16 E CB 0.000 29.706 29.700 0.010 0.000 0.812 17 V N 3.204 123.123 119.914 0.008 0.000 2.318 17 V HA 0.472 4.592 4.120 -0.000 0.000 0.271 17 V C -0.354 175.707 176.094 -0.054 0.000 1.030 17 V CA -0.344 61.956 62.300 0.000 0.000 0.844 17 V CB 0.337 32.150 31.823 -0.016 0.000 1.015 17 V HN 0.523 nan 8.190 nan 0.000 0.460 18 E N 2.708 122.876 120.200 -0.053 0.000 2.313 18 E HA 0.522 4.872 4.350 -0.000 0.000 0.272 18 E C -0.428 175.930 176.600 -0.403 0.000 1.038 18 E CA -0.421 55.830 56.400 -0.247 0.000 0.863 18 E CB 1.303 30.845 29.700 -0.264 0.000 1.060 18 E HN 0.600 nan 8.360 nan 0.000 0.402 19 T N 2.360 116.526 114.554 -0.647 0.000 2.824 19 T HA 0.497 4.847 4.350 -0.000 0.000 0.282 19 T C -0.992 173.163 174.700 -0.909 0.000 0.993 19 T CA -0.589 61.146 62.100 -0.608 0.000 0.967 19 T CB 0.366 69.023 68.868 -0.352 0.000 0.960 19 T HN 0.229 nan 8.240 nan 0.000 0.441 20 F N 1.388 120.909 119.950 -0.714 0.000 2.540 20 F HA 0.669 5.196 4.527 -0.000 0.000 0.317 20 F C 0.429 175.753 175.800 -0.794 0.000 1.104 20 F CA -1.140 56.344 58.000 -0.861 0.000 0.913 20 F CB 1.532 39.529 39.000 -1.673 0.000 1.170 20 F HN 0.649 nan 8.300 nan 0.000 0.450 21 A N 2.899 125.579 122.820 -0.234 0.000 2.363 21 A HA 0.569 4.888 4.320 -0.000 0.000 0.270 21 A C -0.825 176.806 177.584 0.078 0.000 1.121 21 A CA -0.341 51.646 52.037 -0.083 0.000 0.800 21 A CB 0.015 19.017 19.000 0.004 0.000 1.052 21 A HN 0.560 nan 8.150 nan 0.000 0.493 22 F N 1.252 121.367 119.950 0.274 0.000 2.529 22 F HA 0.124 4.651 4.527 -0.000 0.000 0.365 22 F C 1.409 177.316 175.800 0.179 0.000 1.102 22 F CA 0.780 58.973 58.000 0.322 0.000 1.271 22 F CB 0.527 39.671 39.000 0.240 0.000 1.120 22 F HN 0.637 nan 8.300 nan 0.000 0.579 23 Q N 1.942 121.956 119.800 0.358 0.000 2.414 23 Q HA 0.081 4.421 4.340 -0.000 0.000 0.288 23 Q C 1.255 177.352 176.000 0.162 0.000 1.086 23 Q CA 0.289 56.216 55.803 0.207 0.000 0.943 23 Q CB 0.341 29.169 28.738 0.151 0.000 1.282 23 Q HN 0.846 nan 8.270 nan 0.000 0.438 24 A N 2.440 125.318 122.820 0.097 0.000 1.948 24 A HA -0.274 4.045 4.320 -0.000 0.000 0.220 24 A C 1.686 179.283 177.584 0.021 0.000 1.177 24 A CA 2.042 54.114 52.037 0.058 0.000 0.636 24 A CB -0.299 18.723 19.000 0.036 0.000 0.815 24 A HN 0.827 nan 8.150 nan 0.000 0.449 25 E N -0.440 119.766 120.200 0.010 0.000 2.046 25 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 25 E C 1.762 178.306 176.600 -0.093 0.000 0.982 25 E CA 1.004 57.384 56.400 -0.033 0.000 0.800 25 E CB -0.309 29.378 29.700 -0.022 0.000 0.756 25 E HN 0.547 nan 8.360 nan 0.000 0.449 26 I N 1.330 121.838 120.570 -0.104 0.000 2.163 26 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 26 I C 2.228 178.144 176.117 -0.336 0.000 1.085 26 I CA 1.529 62.660 61.300 -0.282 0.000 1.347 26 I CB -1.181 36.713 38.000 -0.177 0.000 1.044 26 I HN 0.067 nan 8.210 nan 0.000 0.408 27 A N -0.698 122.021 122.820 -0.168 0.000 1.972 27 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 27 A C 2.297 179.789 177.584 -0.153 0.000 1.169 27 A CA 1.746 53.687 52.037 -0.159 0.000 0.635 27 A CB -0.628 18.391 19.000 0.031 0.000 0.810 27 A HN 0.507 nan 8.150 nan 0.000 0.446 28 Q N -1.352 118.377 119.800 -0.119 0.000 2.062 28 Q HA -0.019 4.321 4.340 -0.000 0.000 0.196 28 Q C 2.040 177.968 176.000 -0.120 0.000 0.967 28 Q CA 1.169 56.913 55.803 -0.098 0.000 0.832 28 Q CB -0.251 28.443 28.738 -0.074 0.000 0.899 28 Q HN 0.554 nan 8.270 nan 0.000 0.442 29 L N 0.263 121.396 121.223 -0.151 0.000 1.989 29 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 29 L C 2.053 178.839 176.870 -0.139 0.000 1.071 29 L CA 1.866 56.628 54.840 -0.130 0.000 0.749 29 L CB -0.436 41.512 42.059 -0.184 0.000 0.890 29 L HN 0.319 nan 8.230 nan 0.000 0.431 30 M N -1.620 117.828 119.600 -0.252 0.000 2.108 30 M HA -0.284 4.195 4.480 -0.000 0.000 0.257 30 M C 2.400 178.612 176.300 -0.148 0.000 1.071 30 M CA 2.184 57.332 55.300 -0.253 0.000 1.093 30 M CB -0.465 31.848 32.600 -0.478 0.000 1.345 30 M HN 0.257 nan 8.290 nan 0.000 0.403 31 S N 0.357 115.981 115.700 -0.128 0.000 2.387 31 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 31 S C 1.702 176.277 174.600 -0.042 0.000 1.026 31 S CA 0.800 58.958 58.200 -0.070 0.000 0.972 31 S CB -0.231 62.932 63.200 -0.060 0.000 0.814 31 S HN 0.436 nan 8.310 nan 0.000 0.477 32 L N 0.898 122.089 121.223 -0.054 0.000 2.093 32 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 32 L C 1.925 178.782 176.870 -0.021 0.000 1.085 32 L CA 1.361 56.173 54.840 -0.047 0.000 0.755 32 L CB -0.221 41.791 42.059 -0.078 0.000 0.904 32 L HN 0.299 nan 8.230 nan 0.000 0.435 33 I N -0.338 120.230 120.570 -0.004 0.000 2.252 33 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 33 I C 2.286 178.433 176.117 0.050 0.000 1.102 33 I CA 1.462 62.782 61.300 0.033 0.000 1.385 33 I CB -0.110 37.932 38.000 0.071 0.000 1.064 33 I HN 0.237 nan 8.210 nan 0.000 0.414 34 I N 0.675 121.271 120.570 0.043 0.000 2.394 34 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 34 I C 1.897 178.052 176.117 0.062 0.000 1.136 34 I CA 1.167 62.504 61.300 0.061 0.000 1.425 34 I CB -0.217 37.813 38.000 0.049 0.000 1.079 34 I HN 0.313 nan 8.210 nan 0.000 0.425 35 N N -0.838 117.893 118.700 0.050 0.000 2.454 35 N HA 0.044 4.784 4.740 -0.000 0.000 0.177 35 N C 0.600 176.165 175.510 0.093 0.000 1.049 35 N CA 0.344 53.432 53.050 0.064 0.000 0.887 35 N CB 0.121 38.632 38.487 0.039 0.000 1.095 35 N HN 0.085 nan 8.380 nan 0.000 0.446 36 T N 2.490 117.089 114.554 0.076 0.000 2.829 36 T HA 0.001 4.350 4.350 -0.000 0.000 0.293 36 T C -0.165 174.644 174.700 0.182 0.000 0.970 36 T CA -0.082 62.078 62.100 0.101 0.000 1.168 36 T CB -0.322 68.565 68.868 0.032 0.000 0.911 36 T HN 0.005 nan 8.240 nan 0.000 0.535 37 F N 5.802 125.804 119.950 0.087 0.000 2.578 37 F HA 0.345 4.872 4.527 0.000 0.000 0.381 37 F C -0.386 175.535 175.800 0.201 0.000 1.069 37 F CA -0.451 57.615 58.000 0.111 0.000 1.231 37 F CB 0.025 39.067 39.000 0.070 0.000 1.086 37 F HN 0.598 nan 8.300 nan 0.000 0.564 38 Y N 4.925 124.827 120.300 -0.663 0.000 2.252 38 Y HA 0.171 4.721 4.550 -0.000 0.000 0.321 38 Y C -0.003 175.637 175.900 -0.434 0.000 1.208 38 Y CA -0.557 57.277 58.100 -0.442 0.000 1.258 38 Y CB 0.566 38.937 38.460 -0.148 0.000 1.235 38 Y HN 0.520 nan 8.280 nan 0.000 0.408 39 S N 2.921 118.090 115.700 -0.884 0.000 2.402 39 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 39 S C 1.034 175.349 174.600 -0.474 0.000 1.021 39 S CA 1.111 58.955 58.200 -0.593 0.000 0.974 39 S CB -0.207 62.753 63.200 -0.401 0.000 0.800 39 S HN 0.753 nan 8.310 nan 0.000 0.484 40 N N 1.459 119.706 118.700 -0.755 0.000 3.115 40 N HA 0.038 4.778 4.740 -0.000 0.000 0.305 40 N C 0.592 175.996 175.510 -0.176 0.000 1.305 40 N CA -0.079 52.712 53.050 -0.432 0.000 1.154 40 N CB -0.009 38.210 38.487 -0.446 0.000 1.454 40 N HN 0.324 nan 8.380 nan 0.000 0.551 41 K N 0.327 120.690 120.400 -0.061 0.000 2.442 41 K HA -0.145 4.174 4.320 -0.000 0.000 0.198 41 K C 1.692 178.354 176.600 0.103 0.000 1.042 41 K CA 0.729 57.058 56.287 0.069 0.000 0.958 41 K CB 0.143 32.665 32.500 0.035 0.000 0.766 41 K HN 0.577 nan 8.250 nan 0.000 0.474 42 E N 1.774 122.035 120.200 0.102 0.000 2.204 42 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 42 E C 1.903 178.431 176.600 -0.120 0.000 0.990 42 E CA 1.272 57.718 56.400 0.076 0.000 0.821 42 E CB -0.788 29.018 29.700 0.177 0.000 0.750 42 E HN 0.484 nan 8.360 nan 0.000 0.477 43 I N 0.618 121.104 120.570 -0.139 0.000 2.381 43 I HA -0.272 3.898 4.170 -0.000 0.000 0.255 43 I C 2.522 178.489 176.117 -0.250 0.000 1.140 43 I CA 1.530 62.671 61.300 -0.265 0.000 1.404 43 I CB -1.068 36.858 38.000 -0.124 0.000 1.075 43 I HN 0.174 nan 8.210 nan 0.000 0.433 44 F N 1.377 121.209 119.950 -0.196 0.000 2.115 44 F HA -0.228 4.299 4.527 0.000 0.000 0.300 44 F C 1.992 177.677 175.800 -0.191 0.000 1.092 44 F CA 1.713 59.591 58.000 -0.203 0.000 1.245 44 F CB -1.317 37.529 39.000 -0.257 0.000 0.995 44 F HN 0.177 nan 8.300 nan 0.000 0.481 45 L N 1.100 121.281 121.223 -1.738 0.000 2.046 45 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 45 L C 2.828 179.377 176.870 -0.535 0.000 1.077 45 L CA 1.947 56.016 54.840 -1.286 0.000 0.747 45 L CB -1.006 40.371 42.059 -1.136 0.000 0.896 45 L HN 0.342 nan 8.230 nan 0.000 0.432 46 R N -0.622 119.628 120.500 -0.416 0.000 2.091 46 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 46 R C 1.971 178.166 176.300 -0.174 0.000 1.136 46 R CA 1.663 57.626 56.100 -0.227 0.000 0.959 46 R CB -0.178 29.986 30.300 -0.226 0.000 0.856 46 R HN 0.459 nan 8.270 nan 0.000 0.437 47 E N 0.767 120.857 120.200 -0.183 0.000 2.106 47 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 47 E C 2.193 178.736 176.600 -0.095 0.000 0.984 47 E CA 0.857 57.187 56.400 -0.117 0.000 0.806 47 E CB -0.180 29.461 29.700 -0.097 0.000 0.750 47 E HN 0.431 nan 8.360 nan 0.000 0.458 48 L N 0.640 121.790 121.223 -0.121 0.000 1.988 48 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 48 L C 2.671 179.492 176.870 -0.081 0.000 1.071 48 L CA 1.050 55.842 54.840 -0.080 0.000 0.744 48 L CB -0.541 41.467 42.059 -0.085 0.000 0.893 48 L HN 0.073 nan 8.230 nan 0.000 0.433 49 I N -0.284 120.223 120.570 -0.106 0.000 2.248 49 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 49 I C 2.839 178.930 176.117 -0.043 0.000 1.107 49 I CA 1.752 63.008 61.300 -0.074 0.000 1.373 49 I CB -0.344 37.610 38.000 -0.077 0.000 1.055 49 I HN 0.323 nan 8.210 nan 0.000 0.418 50 S N 0.805 116.477 115.700 -0.047 0.000 2.428 50 S HA -0.115 4.355 4.470 -0.000 0.000 0.230 50 S C 1.790 176.371 174.600 -0.031 0.000 1.014 50 S CA 1.171 59.356 58.200 -0.025 0.000 0.957 50 S CB -0.241 62.943 63.200 -0.028 0.000 0.784 50 S HN 0.377 nan 8.310 nan 0.000 0.499 51 N N 1.699 120.371 118.700 -0.046 0.000 2.106 51 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 51 N C 1.947 177.419 175.510 -0.063 0.000 1.029 51 N CA 1.490 54.509 53.050 -0.052 0.000 0.848 51 N CB -0.848 37.607 38.487 -0.053 0.000 1.007 51 N HN 0.383 nan 8.380 nan 0.000 0.423 52 S N 0.032 115.691 115.700 -0.068 0.000 2.365 52 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 52 S C 2.087 176.616 174.600 -0.118 0.000 1.039 52 S CA 1.508 59.653 58.200 -0.092 0.000 1.033 52 S CB -0.550 62.596 63.200 -0.089 0.000 0.887 52 S HN 0.453 nan 8.310 nan 0.000 0.447 53 S N 1.530 117.193 115.700 -0.062 0.000 2.353 53 S HA -0.199 4.270 4.470 -0.000 0.000 0.222 53 S C 1.505 176.113 174.600 0.013 0.000 1.035 53 S CA 1.717 59.918 58.200 0.002 0.000 1.025 53 S CB -0.784 62.505 63.200 0.147 0.000 0.902 53 S HN 0.405 nan 8.310 nan 0.000 0.440 54 D N 1.587 121.990 120.400 0.005 0.000 2.170 54 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 54 D C 2.058 178.341 176.300 -0.028 0.000 1.004 54 D CA 1.646 55.641 54.000 -0.009 0.000 0.860 54 D CB -0.701 40.083 40.800 -0.027 0.000 0.931 54 D HN 0.560 nan 8.370 nan 0.000 0.448 55 A N -0.423 122.360 122.820 -0.062 0.000 2.067 55 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 55 A C 2.291 179.818 177.584 -0.095 0.000 1.156 55 A CA 0.458 52.454 52.037 -0.070 0.000 0.683 55 A CB -0.332 18.620 19.000 -0.080 0.000 0.808 55 A HN 0.192 nan 8.150 nan 0.000 0.455 56 L N -0.900 120.219 121.223 -0.173 0.000 2.162 56 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 56 L C 1.856 178.697 176.870 -0.048 0.000 1.086 56 L CA 0.758 55.432 54.840 -0.278 0.000 0.778 56 L CB -0.366 41.147 42.059 -0.909 0.000 0.928 56 L HN 0.177 nan 8.230 nan 0.000 0.446 57 D N 0.661 121.102 120.400 0.068 0.000 2.133 57 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 57 D C 2.129 178.499 176.300 0.118 0.000 1.001 57 D CA 1.384 55.476 54.000 0.154 0.000 0.844 57 D CB -0.027 40.831 40.800 0.098 0.000 0.944 57 D HN 0.269 nan 8.370 nan 0.000 0.447 58 K N -0.300 120.137 120.400 0.061 0.000 2.103 58 K HA -0.057 4.262 4.320 -0.000 0.000 0.204 58 K C 2.139 178.794 176.600 0.092 0.000 1.052 58 K CA 0.331 56.666 56.287 0.080 0.000 0.945 58 K CB -0.025 32.498 32.500 0.039 0.000 0.722 58 K HN 0.094 nan 8.250 nan 0.000 0.443 59 I N 1.566 122.155 120.570 0.032 0.000 2.439 59 I HA -0.172 3.998 4.170 -0.000 0.000 0.251 59 I C 2.362 178.503 176.117 0.040 0.000 1.139 59 I CA 1.104 62.409 61.300 0.007 0.000 1.438 59 I CB -0.124 37.847 38.000 -0.048 0.000 1.085 59 I HN 0.013 nan 8.210 nan 0.000 0.427 60 R N -0.938 119.611 120.500 0.081 0.000 2.070 60 R HA -0.258 4.082 4.340 -0.000 0.000 0.233 60 R C 2.424 178.785 176.300 0.101 0.000 1.137 60 R CA 1.972 58.132 56.100 0.100 0.000 0.945 60 R CB -0.686 29.709 30.300 0.159 0.000 0.845 60 R HN 0.388 nan 8.270 nan 0.000 0.430 61 Y N 1.903 122.219 120.300 0.025 0.000 2.040 61 Y HA -0.313 4.237 4.550 -0.001 0.000 0.275 61 Y C 2.001 177.906 175.900 0.008 0.000 1.171 61 Y CA 2.244 60.354 58.100 0.016 0.000 1.123 61 Y CB -0.363 38.106 38.460 0.015 0.000 0.963 61 Y HN 0.194 nan 8.280 nan 0.000 0.493 62 E N -1.148 119.057 120.200 0.009 0.000 2.130 62 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 62 E C 2.071 178.603 176.600 -0.113 0.000 0.998 62 E CA 2.055 58.413 56.400 -0.071 0.000 0.806 62 E CB -0.414 29.294 29.700 0.014 0.000 0.738 62 E HN 0.674 nan 8.360 nan 0.000 0.459 63 T N -0.792 113.719 114.554 -0.071 0.000 3.072 63 T HA -0.023 4.326 4.350 -0.000 0.000 0.266 63 T C 1.898 176.545 174.700 -0.089 0.000 1.127 63 T CA 0.303 62.365 62.100 -0.064 0.000 1.107 63 T CB -0.211 68.638 68.868 -0.033 0.000 0.910 63 T HN 0.069 nan 8.240 nan 0.000 0.513 64 L N 1.485 122.620 121.223 -0.147 0.000 2.141 64 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 64 L C 2.944 179.731 176.870 -0.138 0.000 1.094 64 L CA 1.724 56.474 54.840 -0.149 0.000 0.763 64 L CB -0.720 41.211 42.059 -0.213 0.000 0.908 64 L HN 0.554 nan 8.230 nan 0.000 0.437 65 T N -5.659 108.798 114.554 -0.161 0.000 3.000 65 T HA 0.057 4.407 4.350 -0.000 0.000 0.248 65 T C 0.430 175.084 174.700 -0.077 0.000 1.034 65 T CA -0.208 61.821 62.100 -0.118 0.000 1.060 65 T CB 0.313 69.097 68.868 -0.139 0.000 0.983 65 T HN -0.029 nan 8.240 nan 0.000 0.482 66 D N 2.069 122.425 120.400 -0.073 0.000 2.440 66 D HA 0.391 5.031 4.640 -0.000 0.000 0.252 66 D C -2.289 173.985 176.300 -0.043 0.000 1.180 66 D CA -2.511 51.460 54.000 -0.048 0.000 0.894 66 D CB 2.176 42.952 40.800 -0.040 0.000 1.111 66 D HN -0.083 nan 8.370 nan 0.000 0.544 67 P HA -0.076 nan 4.420 nan 0.000 0.221 67 P C 1.288 178.572 177.300 -0.027 0.000 1.150 67 P CA 0.670 63.752 63.100 -0.031 0.000 0.800 67 P CB 0.222 31.906 31.700 -0.026 0.000 0.787 68 S N 0.368 116.054 115.700 -0.024 0.000 2.419 68 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 68 S C 1.773 176.358 174.600 -0.025 0.000 1.019 68 S CA 0.956 59.144 58.200 -0.021 0.000 0.982 68 S CB -1.033 62.158 63.200 -0.016 0.000 0.789 68 S HN 0.105 nan 8.310 nan 0.000 0.490 69 K N 1.241 121.623 120.400 -0.030 0.000 2.304 69 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 69 K C 1.361 177.935 176.600 -0.042 0.000 1.044 69 K CA 0.916 57.180 56.287 -0.039 0.000 0.932 69 K CB -0.533 31.942 32.500 -0.042 0.000 0.735 69 K HN 0.499 nan 8.250 nan 0.000 0.468 70 L N 0.562 121.765 121.223 -0.034 0.000 2.741 70 L HA 0.038 4.378 4.340 -0.000 0.000 0.237 70 L C 0.809 177.661 176.870 -0.030 0.000 1.178 70 L CA -0.208 54.612 54.840 -0.034 0.000 0.973 70 L CB 0.150 42.192 42.059 -0.029 0.000 1.255 70 L HN -0.087 nan 8.230 nan 0.000 0.498 71 D N 0.261 120.645 120.400 -0.026 0.000 2.178 71 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 71 D C 1.877 178.165 176.300 -0.020 0.000 0.974 71 D CA 1.245 55.233 54.000 -0.020 0.000 0.841 71 D CB 0.162 40.953 40.800 -0.016 0.000 0.953 71 D HN 0.253 nan 8.370 nan 0.000 0.478 72 S N -0.260 115.425 115.700 -0.025 0.000 2.859 72 S HA 0.425 4.894 4.470 -0.000 0.000 0.245 72 S C 0.797 175.382 174.600 -0.026 0.000 1.008 72 S CA 0.066 58.252 58.200 -0.023 0.000 1.089 72 S CB -0.307 62.877 63.200 -0.027 0.000 0.798 72 S HN 0.298 nan 8.310 nan 0.000 0.477 73 G N 0.893 109.676 108.800 -0.029 0.000 3.363 73 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.685 73 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.685 73 G C -0.187 174.684 174.900 -0.049 0.000 1.199 73 G CA -0.789 44.288 45.100 -0.039 0.000 0.946 73 G HN 0.239 nan 8.290 nan 0.000 0.558 74 K N 0.073 120.442 120.400 -0.052 0.000 2.352 74 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 74 K C 1.004 177.565 176.600 -0.065 0.000 1.038 74 K CA 0.799 57.058 56.287 -0.048 0.000 1.023 74 K CB 0.307 32.786 32.500 -0.035 0.000 0.840 74 K HN 0.780 nan 8.250 nan 0.000 0.519 75 E N 2.035 122.163 120.200 -0.119 0.000 2.259 75 E HA 0.198 4.547 4.350 -0.000 0.000 0.281 75 E C -0.740 175.724 176.600 -0.226 0.000 1.037 75 E CA -0.133 56.150 56.400 -0.196 0.000 0.854 75 E CB 0.687 30.187 29.700 -0.333 0.000 1.051 75 E HN 0.041 nan 8.360 nan 0.000 0.409 76 L N 4.839 126.006 121.223 -0.092 0.000 2.318 76 L HA 0.484 4.824 4.340 -0.000 0.000 0.277 76 L C -0.165 176.780 176.870 0.125 0.000 1.008 76 L CA -0.615 54.216 54.840 -0.014 0.000 0.846 76 L CB 0.116 42.208 42.059 0.055 0.000 1.220 76 L HN 0.772 nan 8.230 nan 0.000 0.423 77 H N 1.848 120.910 119.070 -0.014 0.000 2.981 77 H HA 0.745 5.300 4.556 -0.001 0.000 0.327 77 H C -1.502 173.814 175.328 -0.020 0.000 1.342 77 H CA -1.232 54.838 56.048 0.036 0.000 1.123 77 H CB 2.140 31.941 29.762 0.064 0.000 1.851 77 H HN 0.330 nan 8.280 nan 0.000 0.531 78 I N 1.771 122.340 120.570 -0.000 0.000 2.447 78 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 78 I C -1.000 175.006 176.117 -0.186 0.000 1.023 78 I CA -0.367 60.863 61.300 -0.116 0.000 1.083 78 I CB 1.835 39.808 38.000 -0.046 0.000 1.245 78 I HN 0.560 nan 8.210 nan 0.000 0.434 79 N N 6.555 125.085 118.700 -0.284 0.000 2.417 79 N HA 0.725 5.465 4.740 -0.000 0.000 0.300 79 N C -1.369 173.970 175.510 -0.285 0.000 1.102 79 N CA -0.780 52.101 53.050 -0.281 0.000 0.886 79 N CB 1.867 40.085 38.487 -0.449 0.000 1.203 79 N HN 0.345 nan 8.380 nan 0.000 0.496 80 L N 2.318 123.395 121.223 -0.244 0.000 2.325 80 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 80 L C -0.835 175.870 176.870 -0.275 0.000 1.004 80 L CA -0.507 54.209 54.840 -0.207 0.000 0.823 80 L CB 1.109 43.119 42.059 -0.083 0.000 1.236 80 L HN 0.441 nan 8.230 nan 0.000 0.415 81 I N 4.837 125.224 120.570 -0.305 0.000 2.502 81 I HA 0.333 4.503 4.170 -0.000 0.000 0.276 81 I C -2.303 173.759 176.117 -0.093 0.000 1.057 81 I CA -1.746 59.385 61.300 -0.282 0.000 1.163 81 I CB 1.346 39.077 38.000 -0.448 0.000 1.288 81 I HN 0.328 nan 8.210 nan 0.000 0.479 82 P HA 0.194 nan 4.420 nan 0.000 0.281 82 P C -0.818 176.492 177.300 0.017 0.000 1.249 82 P CA -0.498 62.610 63.100 0.012 0.000 0.810 82 P CB 0.975 32.699 31.700 0.039 0.000 1.008 83 N N 0.950 119.657 118.700 0.011 0.000 2.607 83 N HA 0.163 4.902 4.740 -0.000 0.000 0.271 83 N C 0.844 176.365 175.510 0.019 0.000 1.142 83 N CA -0.195 52.865 53.050 0.017 0.000 0.810 83 N CB 0.862 39.355 38.487 0.010 0.000 1.306 83 N HN 0.239 nan 8.380 nan 0.000 0.536 84 K N 1.842 122.256 120.400 0.023 0.000 2.280 84 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 84 K C 1.634 178.247 176.600 0.021 0.000 1.047 84 K CA 1.547 57.846 56.287 0.020 0.000 0.942 84 K CB -0.237 32.274 32.500 0.018 0.000 0.739 84 K HN 0.572 nan 8.250 nan 0.000 0.457 85 Q N 0.334 120.148 119.800 0.024 0.000 2.123 85 Q HA 0.013 4.353 4.340 -0.000 0.000 0.196 85 Q C 1.455 177.474 176.000 0.032 0.000 0.958 85 Q CA 1.519 57.337 55.803 0.026 0.000 0.841 85 Q CB 0.406 29.160 28.738 0.026 0.000 0.915 85 Q HN 0.648 nan 8.270 nan 0.000 0.455 86 D N -0.488 119.932 120.400 0.034 0.000 2.348 86 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 86 D C -0.115 176.216 176.300 0.053 0.000 0.998 86 D CA 0.172 54.201 54.000 0.048 0.000 0.873 86 D CB 0.246 41.072 40.800 0.044 0.000 0.925 86 D HN 0.050 nan 8.370 nan 0.000 0.524 87 R N 0.575 121.094 120.500 0.033 0.000 3.418 87 R HA -0.132 4.208 4.340 -0.000 0.000 0.274 87 R C -0.845 175.457 176.300 0.005 0.000 1.108 87 R CA 0.847 56.964 56.100 0.028 0.000 0.741 87 R CB -2.281 28.045 30.300 0.044 0.000 1.223 87 R HN 0.376 nan 8.270 nan 0.000 0.434 88 T N -2.198 112.340 114.554 -0.027 0.000 2.908 88 T HA 0.664 5.013 4.350 -0.000 0.000 0.290 88 T C -0.440 174.227 174.700 -0.055 0.000 1.034 88 T CA -1.111 60.933 62.100 -0.092 0.000 1.010 88 T CB 2.448 71.218 68.868 -0.164 0.000 1.068 88 T HN 0.118 nan 8.240 nan 0.000 0.481 89 L N 1.846 123.032 121.223 -0.060 0.000 2.343 89 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 89 L C -0.494 176.341 176.870 -0.058 0.000 0.996 89 L CA -0.115 54.711 54.840 -0.023 0.000 0.831 89 L CB 1.604 43.699 42.059 0.059 0.000 1.232 89 L HN 0.938 nan 8.230 nan 0.000 0.413 90 T N 6.302 120.804 114.554 -0.086 0.000 2.795 90 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 90 T C -0.264 174.365 174.700 -0.119 0.000 0.980 90 T CA -0.018 62.020 62.100 -0.103 0.000 1.012 90 T CB 0.725 69.519 68.868 -0.123 0.000 0.936 90 T HN 0.348 nan 8.240 nan 0.000 0.457 91 I N 3.825 124.341 120.570 -0.090 0.000 2.330 91 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 91 I C -0.144 175.904 176.117 -0.114 0.000 1.001 91 I CA -0.489 60.746 61.300 -0.108 0.000 1.193 91 I CB 1.327 39.285 38.000 -0.071 0.000 1.345 91 I HN 0.309 nan 8.210 nan 0.000 0.461 92 V N 5.388 125.206 119.914 -0.161 0.000 2.532 92 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 92 V C -0.523 175.494 176.094 -0.128 0.000 1.041 92 V CA -0.521 61.696 62.300 -0.137 0.000 0.926 92 V CB 1.755 33.478 31.823 -0.167 0.000 0.992 92 V HN 0.889 nan 8.190 nan 0.000 0.457 93 D N 0.506 120.861 120.400 -0.076 0.000 2.596 93 D HA 0.427 5.066 4.640 -0.000 0.000 0.234 93 D C 0.012 176.314 176.300 0.004 0.000 1.181 93 D CA -0.380 53.591 54.000 -0.048 0.000 0.856 93 D CB 1.852 42.600 40.800 -0.088 0.000 1.498 93 D HN 0.502 nan 8.370 nan 0.000 0.446 94 T N -1.462 113.123 114.554 0.051 0.000 3.260 94 T HA 0.511 4.860 4.350 -0.000 0.000 0.254 94 T C 0.964 175.634 174.700 -0.051 0.000 0.951 94 T CA -0.432 61.684 62.100 0.028 0.000 0.918 94 T CB -0.377 68.522 68.868 0.052 0.000 1.098 94 T HN 0.568 nan 8.240 nan 0.000 0.563 95 G N 0.798 109.550 108.800 -0.080 0.000 2.570 95 G HA2 0.427 4.387 3.960 -0.000 0.000 0.276 95 G HA3 0.427 4.387 3.960 -0.000 0.000 0.276 95 G C 0.896 175.744 174.900 -0.086 0.000 1.346 95 G CA -0.799 44.239 45.100 -0.103 0.000 1.034 95 G HN 0.386 nan 8.290 nan 0.000 0.512 96 I N 0.050 120.569 120.570 -0.086 0.000 2.399 96 I HA -0.015 4.155 4.170 -0.000 0.000 0.254 96 I C 1.593 177.651 176.117 -0.098 0.000 1.146 96 I CA 1.731 62.961 61.300 -0.116 0.000 1.412 96 I CB -0.477 37.485 38.000 -0.063 0.000 1.076 96 I HN 0.996 nan 8.210 nan 0.000 0.432 97 G N 0.220 109.010 108.800 -0.016 0.000 2.860 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.553 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.553 97 G C -0.486 174.513 174.900 0.164 0.000 1.439 97 G CA -0.192 44.938 45.100 0.050 0.000 0.879 97 G HN 0.231 nan 8.290 nan 0.000 0.545 98 M N 0.624 120.291 119.600 0.111 0.000 2.602 98 M HA 0.575 5.055 4.480 -0.000 0.000 0.312 98 M C 0.944 177.256 176.300 0.020 0.000 1.181 98 M CA -0.349 54.974 55.300 0.039 0.000 0.910 98 M CB 2.459 35.009 32.600 -0.083 0.000 1.723 98 M HN 1.031 nan 8.290 nan 0.000 0.459 99 T N -2.075 112.391 114.554 -0.147 0.000 2.847 99 T HA 0.301 4.651 4.350 -0.000 0.000 0.279 99 T C 0.842 175.417 174.700 -0.208 0.000 0.984 99 T CA -0.698 61.316 62.100 -0.145 0.000 0.988 99 T CB 1.196 69.921 68.868 -0.237 0.000 1.040 99 T HN 0.811 nan 8.240 nan 0.000 0.528 100 K N 0.762 120.936 120.400 -0.378 0.000 2.032 100 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 100 K C 2.448 178.848 176.600 -0.334 0.000 1.048 100 K CA 1.694 57.604 56.287 -0.628 0.000 0.927 100 K CB -1.093 30.822 32.500 -0.975 0.000 0.712 100 K HN 0.711 nan 8.250 nan 0.000 0.441 101 A N 1.347 124.024 122.820 -0.237 0.000 1.927 101 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 101 A C 1.798 179.279 177.584 -0.171 0.000 1.185 101 A CA 2.268 54.203 52.037 -0.170 0.000 0.639 101 A CB -0.840 18.085 19.000 -0.124 0.000 0.820 101 A HN 0.528 nan 8.150 nan 0.000 0.451 102 D N -0.267 120.023 120.400 -0.184 0.000 2.144 102 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 102 D C 1.989 178.157 176.300 -0.220 0.000 0.978 102 D CA 0.913 54.806 54.000 -0.179 0.000 0.833 102 D CB -0.301 40.399 40.800 -0.167 0.000 0.961 102 D HN 0.472 nan 8.370 nan 0.000 0.470 103 L N 0.554 121.640 121.223 -0.229 0.000 2.046 103 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 103 L C 2.514 179.242 176.870 -0.237 0.000 1.077 103 L CA 0.753 55.441 54.840 -0.253 0.000 0.747 103 L CB -0.275 41.712 42.059 -0.120 0.000 0.896 103 L HN 0.016 nan 8.230 nan 0.000 0.432 104 I N -0.085 120.360 120.570 -0.208 0.000 2.202 104 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 104 I C 0.523 176.551 176.117 -0.148 0.000 1.091 104 I CA 1.103 62.275 61.300 -0.214 0.000 1.368 104 I CB -0.485 37.329 38.000 -0.310 0.000 1.058 104 I HN 0.293 nan 8.210 nan 0.000 0.410 105 N N 3.006 121.625 118.700 -0.135 0.000 3.027 105 N HA 0.020 4.760 4.740 -0.000 0.000 0.309 105 N C -0.475 174.968 175.510 -0.111 0.000 1.222 105 N CA 0.064 53.061 53.050 -0.089 0.000 1.187 105 N CB -0.601 37.845 38.487 -0.067 0.000 1.458 105 N HN 0.202 nan 8.380 nan 0.000 0.535 106 N N 1.145 119.774 118.700 -0.118 0.000 2.716 106 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 106 N C -0.529 174.837 175.510 -0.239 0.000 1.033 106 N CA 0.565 53.565 53.050 -0.085 0.000 0.727 106 N CB -0.940 37.608 38.487 0.103 0.000 0.950 106 N HN 0.483 nan 8.380 nan 0.000 0.541 107 L N -2.767 118.197 121.223 -0.432 0.000 3.717 107 L HA -0.264 4.076 4.340 -0.000 0.000 0.414 107 L C 1.245 177.915 176.870 -0.334 0.000 1.228 107 L CA 1.113 55.622 54.840 -0.552 0.000 0.918 107 L CB -2.101 39.345 42.059 -1.020 0.000 1.865 107 L HN 0.607 nan 8.230 nan 0.000 0.922 108 G N -2.238 106.433 108.800 -0.216 0.000 2.143 108 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 108 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 108 G C 0.297 175.140 174.900 -0.095 0.000 0.981 108 G CA 0.736 45.751 45.100 -0.141 0.000 0.665 108 G HN 0.990 nan 8.290 nan 0.000 0.528 109 T N -1.485 113.023 114.554 -0.077 0.000 2.944 109 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 109 T C 0.750 175.453 174.700 0.005 0.000 1.010 109 T CA -0.462 61.627 62.100 -0.018 0.000 1.025 109 T CB 1.856 70.748 68.868 0.039 0.000 1.079 109 T HN 1.222 nan 8.240 nan 0.000 0.516 110 I N -0.434 120.149 120.570 0.021 0.000 2.325 110 I HA 0.642 4.812 4.170 -0.000 0.000 0.285 110 I C 1.265 177.410 176.117 0.047 0.000 1.128 110 I CA -1.073 60.243 61.300 0.028 0.000 1.261 110 I CB -0.061 37.951 38.000 0.021 0.000 1.529 110 I HN 0.706 nan 8.210 nan 0.000 0.557 111 A N 4.469 127.324 122.820 0.058 0.000 1.968 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 111 A C 2.367 179.964 177.584 0.023 0.000 1.169 111 A CA 1.320 53.394 52.037 0.061 0.000 0.638 111 A CB -0.186 18.871 19.000 0.096 0.000 0.812 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 K N 0.536 120.953 120.400 0.028 0.000 2.025 112 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 112 K C 2.224 178.835 176.600 0.019 0.000 1.049 112 K CA 1.854 58.153 56.287 0.019 0.000 0.933 112 K CB -0.194 32.323 32.500 0.028 0.000 0.714 112 K HN 0.565 nan 8.250 nan 0.000 0.438 113 S N -0.218 115.500 115.700 0.029 0.000 2.383 113 S HA -0.042 4.428 4.470 -0.000 0.000 0.227 113 S C 2.221 176.851 174.600 0.050 0.000 1.026 113 S CA 0.833 59.053 58.200 0.033 0.000 0.981 113 S CB -0.753 62.468 63.200 0.036 0.000 0.818 113 S HN 0.489 nan 8.310 nan 0.000 0.472 114 G N 1.632 110.472 108.800 0.067 0.000 2.422 114 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 114 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 114 G C 1.438 176.393 174.900 0.091 0.000 1.146 114 G CA 1.373 46.539 45.100 0.110 0.000 0.769 114 G HN 0.541 nan 8.290 nan 0.000 0.547 115 T N 0.279 114.859 114.554 0.043 0.000 2.833 115 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 115 T C 2.143 176.841 174.700 -0.003 0.000 1.054 115 T CA 1.426 63.544 62.100 0.031 0.000 1.135 115 T CB -0.061 68.788 68.868 -0.031 0.000 0.869 115 T HN 0.398 nan 8.240 nan 0.000 0.466 116 K N 1.329 121.721 120.400 -0.014 0.000 1.965 116 K HA -0.051 4.268 4.320 -0.000 0.000 0.214 116 K C 2.631 179.189 176.600 -0.070 0.000 1.046 116 K CA 1.336 57.600 56.287 -0.038 0.000 0.944 116 K CB -0.483 32.007 32.500 -0.015 0.000 0.726 116 K HN 0.223 nan 8.250 nan 0.000 0.441 117 A N 0.969 123.767 122.820 -0.037 0.000 1.958 117 A HA -0.226 4.094 4.320 -0.000 0.000 0.221 117 A C 2.060 179.403 177.584 -0.402 0.000 1.178 117 A CA 1.766 53.755 52.037 -0.079 0.000 0.642 117 A CB -0.943 18.123 19.000 0.110 0.000 0.816 117 A HN 0.568 nan 8.150 nan 0.000 0.453 118 F N 0.171 119.683 119.950 -0.731 0.000 2.075 118 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 118 F C 2.313 177.792 175.800 -0.535 0.000 1.113 118 F CA 1.726 59.108 58.000 -1.030 0.000 1.218 118 F CB -0.496 38.150 39.000 -0.591 0.000 0.984 118 F HN 0.108 nan 8.300 nan 0.000 0.472 119 M N 0.533 119.916 119.600 -0.361 0.000 2.163 119 M HA -0.283 4.197 4.480 -0.000 0.000 0.258 119 M C 2.102 178.219 176.300 -0.304 0.000 1.071 119 M CA 1.960 57.048 55.300 -0.353 0.000 1.093 119 M CB -1.725 30.753 32.600 -0.203 0.000 1.285 119 M HN 0.240 nan 8.290 nan 0.000 0.420 120 E N 0.253 120.323 120.200 -0.217 0.000 2.048 120 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 120 E C 2.087 178.584 176.600 -0.172 0.000 1.021 120 E CA 1.696 58.003 56.400 -0.155 0.000 0.825 120 E CB -0.352 29.290 29.700 -0.096 0.000 0.756 120 E HN 0.573 nan 8.360 nan 0.000 0.454 121 A N 1.334 124.021 122.820 -0.221 0.000 1.903 121 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 121 A C 2.264 179.747 177.584 -0.169 0.000 1.191 121 A CA 1.615 53.561 52.037 -0.151 0.000 0.638 121 A CB -0.958 17.940 19.000 -0.171 0.000 0.823 121 A HN 0.194 nan 8.150 nan 0.000 0.451 122 L N -1.313 119.702 121.223 -0.348 0.000 2.081 122 L HA -0.295 4.044 4.340 -0.000 0.000 0.212 122 L C 3.361 180.115 176.870 -0.193 0.000 1.080 122 L CA 1.911 56.549 54.840 -0.336 0.000 0.754 122 L CB -0.817 40.902 42.059 -0.567 0.000 0.893 122 L HN 0.692 nan 8.230 nan 0.000 0.433 123 Q N -0.281 119.415 119.800 -0.174 0.000 2.187 123 Q HA 0.084 4.423 4.340 -0.000 0.000 0.199 123 Q C 1.989 177.948 176.000 -0.068 0.000 0.957 123 Q CA 1.151 56.888 55.803 -0.110 0.000 0.857 123 Q CB -0.654 28.022 28.738 -0.104 0.000 0.929 123 Q HN 0.578 nan 8.270 nan 0.000 0.453 124 A N -0.368 122.416 122.820 -0.060 0.000 2.359 124 A HA 0.512 4.832 4.320 -0.000 0.000 0.240 124 A C 1.577 179.159 177.584 -0.005 0.000 1.306 124 A CA 0.724 52.746 52.037 -0.024 0.000 0.898 124 A CB -0.875 18.119 19.000 -0.011 0.000 0.956 124 A HN 1.699 nan 8.150 nan 0.000 0.497 125 G N -1.530 107.263 108.800 -0.012 0.000 2.204 125 G HA2 0.164 4.124 3.960 -0.000 0.000 0.244 125 G HA3 0.164 4.124 3.960 -0.000 0.000 0.244 125 G C 0.296 175.223 174.900 0.044 0.000 1.062 125 G CA 0.231 45.339 45.100 0.015 0.000 0.798 125 G HN 1.503 nan 8.290 nan 0.000 0.496 126 A N -0.212 122.633 122.820 0.041 0.000 2.257 126 A HA 0.780 5.100 4.320 -0.000 0.000 0.289 126 A C 0.485 178.112 177.584 0.072 0.000 1.095 126 A CA 0.215 52.318 52.037 0.110 0.000 0.836 126 A CB 0.694 19.805 19.000 0.186 0.000 1.111 126 A HN 0.818 nan 8.150 nan 0.000 0.497 127 D N -0.953 119.520 120.400 0.122 0.000 2.467 127 D HA 0.325 4.965 4.640 -0.000 0.000 0.245 127 D C 0.731 177.088 176.300 0.096 0.000 1.038 127 D CA -0.590 53.455 54.000 0.075 0.000 1.038 127 D CB 0.975 41.868 40.800 0.155 0.000 1.278 127 D HN 0.324 nan 8.370 nan 0.000 0.564 128 I N 0.433 120.919 120.570 -0.140 0.000 2.530 128 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 128 I C 2.375 178.504 176.117 0.019 0.000 1.179 128 I CA 1.345 62.594 61.300 -0.085 0.000 1.440 128 I CB -0.369 37.210 38.000 -0.702 0.000 1.087 128 I HN 0.413 nan 8.210 nan 0.000 0.440 129 S N 0.639 116.381 115.700 0.071 0.000 2.474 129 S HA -0.083 4.386 4.470 -0.000 0.000 0.235 129 S C 1.699 176.341 174.600 0.071 0.000 0.997 129 S CA 0.666 58.935 58.200 0.114 0.000 0.949 129 S CB -0.314 62.995 63.200 0.182 0.000 0.766 129 S HN 0.453 nan 8.310 nan 0.000 0.517 130 M N 0.677 120.362 119.600 0.141 0.000 2.494 130 M HA 0.386 4.866 4.480 -0.000 0.000 0.232 130 M C 1.631 177.975 176.300 0.073 0.000 1.137 130 M CA 0.041 55.422 55.300 0.134 0.000 1.012 130 M CB -0.267 32.498 32.600 0.275 0.000 1.567 130 M HN 0.337 nan 8.290 nan 0.000 0.486 131 I N 0.525 121.037 120.570 -0.097 0.000 2.315 131 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 131 I C 2.049 177.998 176.117 -0.280 0.000 1.125 131 I CA 1.607 62.586 61.300 -0.535 0.000 1.392 131 I CB -0.031 37.669 38.000 -0.499 0.000 1.065 131 I HN 0.381 nan 8.210 nan 0.000 0.424 132 G N -0.523 108.157 108.800 -0.200 0.000 2.511 132 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 132 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 132 G C 1.370 176.124 174.900 -0.243 0.000 1.133 132 G CA 0.143 45.142 45.100 -0.169 0.000 0.792 132 G HN 0.518 nan 8.290 nan 0.000 0.539 133 Q N -0.651 118.891 119.800 -0.429 0.000 2.500 133 Q HA 0.040 4.380 4.340 -0.000 0.000 0.213 133 Q C 0.767 176.302 176.000 -0.775 0.000 0.974 133 Q CA 0.551 55.970 55.803 -0.640 0.000 0.918 133 Q CB -0.054 28.206 28.738 -0.796 0.000 0.980 133 Q HN 0.634 nan 8.270 nan 0.000 0.505 134 F N -1.536 118.349 119.950 -0.108 0.000 2.688 134 F HA 0.372 4.899 4.527 0.000 0.000 0.310 134 F C 1.314 177.069 175.800 -0.076 0.000 1.098 134 F CA 0.076 58.028 58.000 -0.080 0.000 1.228 134 F CB 0.906 39.854 39.000 -0.088 0.000 1.042 134 F HN 0.024 nan 8.300 nan 0.000 0.557 135 G N 0.899 109.698 108.800 -0.002 0.000 2.159 135 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.256 135 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.256 135 G C 0.552 175.483 174.900 0.052 0.000 0.977 135 G CA 0.479 45.584 45.100 0.008 0.000 0.652 135 G HN 0.688 nan 8.290 nan 0.000 0.531 136 V N -2.165 117.789 119.914 0.066 0.000 2.988 136 V HA 0.706 4.826 4.120 -0.000 0.000 0.356 136 V C 1.923 178.117 176.094 0.166 0.000 1.380 136 V CA 0.884 63.302 62.300 0.197 0.000 1.184 136 V CB -0.031 31.922 31.823 0.217 0.000 1.204 136 V HN 0.884 nan 8.190 nan 0.000 0.530 137 G N 1.075 109.891 108.800 0.027 0.000 2.503 137 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.221 137 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.221 137 G C 1.119 176.013 174.900 -0.010 0.000 1.131 137 G CA 1.523 46.611 45.100 -0.019 0.000 0.756 137 G HN 0.644 nan 8.290 nan 0.000 0.572 138 F N 1.260 121.109 119.950 -0.168 0.000 2.048 138 F HA -0.299 4.228 4.527 -0.001 0.000 0.296 138 F C 2.484 178.131 175.800 -0.254 0.000 1.109 138 F CA 1.979 59.788 58.000 -0.317 0.000 1.214 138 F CB -0.641 38.012 39.000 -0.580 0.000 0.963 138 F HN 0.261 nan 8.300 nan 0.000 0.491 139 Y N 0.882 121.090 120.300 -0.155 0.000 2.298 139 Y HA -0.238 4.311 4.550 -0.000 0.000 0.287 139 Y C 2.911 178.762 175.900 -0.081 0.000 1.164 139 Y CA 1.315 59.334 58.100 -0.134 0.000 1.229 139 Y CB -1.503 36.955 38.460 -0.003 0.000 0.977 139 Y HN 0.270 nan 8.280 nan 0.000 0.538 140 S N -0.117 115.581 115.700 -0.004 0.000 2.465 140 S HA -0.211 4.258 4.470 -0.000 0.000 0.241 140 S C 2.228 176.798 174.600 -0.050 0.000 1.000 140 S CA 0.599 58.805 58.200 0.010 0.000 0.964 140 S CB -0.749 62.458 63.200 0.012 0.000 0.763 140 S HN 0.427 nan 8.310 nan 0.000 0.512 141 A N 0.876 123.557 122.820 -0.232 0.000 2.042 141 A HA -0.107 4.213 4.320 -0.000 0.000 0.222 141 A C 1.762 179.051 177.584 -0.491 0.000 1.167 141 A CA 1.486 53.280 52.037 -0.405 0.000 0.649 141 A CB -1.138 17.424 19.000 -0.731 0.000 0.809 141 A HN 0.691 nan 8.150 nan 0.000 0.457 142 Y N -0.225 119.962 120.300 -0.188 0.000 2.578 142 Y HA 0.103 4.653 4.550 -0.000 0.000 0.297 142 Y C 1.844 177.693 175.900 -0.085 0.000 1.176 142 Y CA 0.335 58.372 58.100 -0.106 0.000 1.315 142 Y CB -0.389 38.042 38.460 -0.049 0.000 1.031 142 Y HN 0.215 nan 8.280 nan 0.000 0.524 143 L N -0.642 120.569 121.223 -0.020 0.000 2.127 143 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 143 L C 1.943 178.735 176.870 -0.131 0.000 1.089 143 L CA 1.555 56.375 54.840 -0.034 0.000 0.757 143 L CB -0.417 41.647 42.059 0.010 0.000 0.899 143 L HN 0.322 nan 8.230 nan 0.000 0.434 144 V N -5.405 114.323 119.914 -0.310 0.000 3.485 144 V HA 0.498 4.617 4.120 -0.000 0.000 0.280 144 V C 0.625 176.562 176.094 -0.262 0.000 1.495 144 V CA -0.012 62.086 62.300 -0.337 0.000 1.018 144 V CB 0.153 31.566 31.823 -0.683 0.000 0.818 144 V HN 0.094 nan 8.190 nan 0.000 0.436 145 A N 1.469 124.120 122.820 -0.282 0.000 2.317 145 A HA 0.687 5.007 4.320 -0.000 0.000 0.327 145 A C 0.910 178.452 177.584 -0.069 0.000 1.178 145 A CA 0.142 52.054 52.037 -0.210 0.000 0.817 145 A CB 1.115 19.917 19.000 -0.331 0.000 1.189 145 A HN 0.564 nan 8.150 nan 0.000 0.489 146 E N 1.659 121.874 120.200 0.025 0.000 2.230 146 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 146 E C 0.459 177.155 176.600 0.161 0.000 0.987 146 E CA 0.719 57.181 56.400 0.102 0.000 0.841 146 E CB 0.161 29.907 29.700 0.077 0.000 0.783 146 E HN 0.485 nan 8.360 nan 0.000 0.481 147 K N 0.604 121.087 120.400 0.138 0.000 2.525 147 K HA 0.406 4.725 4.320 -0.000 0.000 0.254 147 K C -1.957 174.800 176.600 0.262 0.000 0.934 147 K CA -0.721 55.681 56.287 0.193 0.000 0.802 147 K CB 2.658 35.169 32.500 0.019 0.000 1.295 147 K HN -0.036 nan 8.250 nan 0.000 0.433 148 V N 2.614 122.716 119.914 0.313 0.000 2.531 148 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 148 V C -0.800 175.601 176.094 0.512 0.000 1.034 148 V CA -0.718 61.788 62.300 0.344 0.000 0.865 148 V CB 1.916 33.889 31.823 0.250 0.000 0.995 148 V HN 0.871 nan 8.190 nan 0.000 0.424 149 T N 4.082 118.896 114.554 0.433 0.000 2.779 149 T HA 0.580 4.930 4.350 -0.000 0.000 0.280 149 T C -0.381 174.542 174.700 0.372 0.000 0.987 149 T CA -0.432 61.913 62.100 0.408 0.000 0.966 149 T CB 1.651 70.715 68.868 0.326 0.000 0.933 149 T HN 0.339 nan 8.240 nan 0.000 0.442 150 V N 5.303 125.484 119.914 0.445 0.000 2.357 150 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 150 V C -0.113 176.101 176.094 0.200 0.000 1.018 150 V CA -0.923 61.516 62.300 0.232 0.000 0.841 150 V CB 1.052 32.902 31.823 0.045 0.000 0.991 150 V HN 0.742 nan 8.190 nan 0.000 0.437 151 I N 3.841 124.489 120.570 0.130 0.000 2.385 151 I HA 0.525 4.695 4.170 -0.000 0.000 0.294 151 I C 0.272 176.436 176.117 0.078 0.000 0.988 151 I CA 0.167 61.536 61.300 0.115 0.000 1.265 151 I CB 1.425 39.478 38.000 0.087 0.000 1.388 151 I HN 0.583 nan 8.210 nan 0.000 0.480 152 T N 5.174 119.788 114.554 0.100 0.000 2.993 152 T HA 0.431 4.780 4.350 -0.000 0.000 0.312 152 T C -0.970 173.798 174.700 0.114 0.000 1.115 152 T CA -0.639 61.510 62.100 0.082 0.000 1.027 152 T CB 1.502 70.406 68.868 0.059 0.000 1.116 152 T HN 0.563 nan 8.240 nan 0.000 0.464 153 K N 3.168 123.619 120.400 0.086 0.000 2.450 153 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 153 K C -1.140 175.524 176.600 0.108 0.000 0.953 153 K CA -0.728 55.616 56.287 0.095 0.000 0.844 153 K CB 0.601 33.129 32.500 0.047 0.000 1.103 153 K HN 0.712 nan 8.250 nan 0.000 0.429 154 H N 3.569 122.669 119.070 0.050 0.000 2.502 154 H HA 0.329 4.885 4.556 -0.000 0.000 0.338 154 H C 0.134 175.481 175.328 0.031 0.000 1.155 154 H CA -0.282 55.785 56.048 0.031 0.000 1.237 154 H CB 1.545 31.327 29.762 0.034 0.000 1.534 154 H HN 0.649 nan 8.280 nan 0.000 0.523 155 N N 1.753 120.366 118.700 -0.146 0.000 2.205 155 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 155 N C 0.273 175.873 175.510 0.149 0.000 1.015 155 N CA 1.026 54.075 53.050 -0.002 0.000 0.862 155 N CB 0.112 38.555 38.487 -0.074 0.000 0.986 155 N HN 0.586 nan 8.380 nan 0.000 0.429 156 D N -0.065 120.570 120.400 0.391 0.000 2.328 156 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 156 D C -0.094 176.300 176.300 0.156 0.000 1.072 156 D CA 0.423 54.567 54.000 0.240 0.000 0.850 156 D CB 0.396 41.323 40.800 0.212 0.000 0.922 156 D HN 0.159 nan 8.370 nan 0.000 0.516 157 D N -0.713 119.795 120.400 0.180 0.000 2.759 157 D HA 0.194 4.834 4.640 -0.000 0.000 0.321 157 D C -0.522 175.866 176.300 0.148 0.000 1.267 157 D CA -0.384 53.718 54.000 0.170 0.000 0.933 157 D CB 1.683 42.604 40.800 0.201 0.000 1.431 157 D HN -0.357 nan 8.370 nan 0.000 0.504 158 E N 0.113 120.393 120.200 0.133 0.000 2.330 158 E HA 0.271 4.620 4.350 -0.000 0.000 0.256 158 E C -0.555 175.967 176.600 -0.130 0.000 1.146 158 E CA -0.317 56.044 56.400 -0.065 0.000 0.945 158 E CB 0.471 30.043 29.700 -0.214 0.000 1.182 158 E HN 0.244 nan 8.360 nan 0.000 0.480 159 Q N 0.502 120.166 119.800 -0.226 0.000 2.286 159 Q HA 0.258 4.598 4.340 -0.000 0.000 0.257 159 Q C -1.214 174.599 176.000 -0.312 0.000 0.941 159 Q CA -0.050 55.673 55.803 -0.133 0.000 0.912 159 Q CB 0.395 29.089 28.738 -0.073 0.000 1.192 159 Q HN 0.383 nan 8.270 nan 0.000 0.410 160 Y N 0.364 120.703 120.300 0.065 0.000 2.536 160 Y HA 0.632 5.182 4.550 -0.001 0.000 0.347 160 Y C -0.296 175.666 175.900 0.103 0.000 1.000 160 Y CA -1.028 57.122 58.100 0.084 0.000 1.051 160 Y CB 2.108 40.623 38.460 0.092 0.000 1.259 160 Y HN 0.638 nan 8.280 nan 0.000 0.468 161 A N 1.992 124.988 122.820 0.293 0.000 2.304 161 A HA 0.526 4.846 4.320 -0.000 0.000 0.323 161 A C -1.786 175.994 177.584 0.326 0.000 1.195 161 A CA -0.548 51.645 52.037 0.260 0.000 0.826 161 A CB 0.327 19.438 19.000 0.185 0.000 1.184 161 A HN 0.858 nan 8.150 nan 0.000 0.496 162 W N 2.312 123.691 121.300 0.131 0.000 2.520 162 W HA 0.641 5.301 4.660 -0.000 0.000 0.323 162 W C -0.306 176.318 176.519 0.175 0.000 1.062 162 W CA -0.245 57.180 57.345 0.135 0.000 1.215 162 W CB 0.923 30.391 29.460 0.013 0.000 1.340 162 W HN 0.764 nan 8.180 nan 0.000 0.516 163 E N 3.960 124.001 120.200 -0.266 0.000 2.331 163 E HA 0.539 4.889 4.350 -0.000 0.000 0.275 163 E C -1.628 174.626 176.600 -0.576 0.000 0.895 163 E CA -0.706 55.542 56.400 -0.253 0.000 0.753 163 E CB 2.096 31.789 29.700 -0.012 0.000 1.216 163 E HN 0.343 nan 8.360 nan 0.000 0.434 164 S N 1.739 117.295 115.700 -0.240 0.000 2.543 164 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 164 S C -0.928 173.860 174.600 0.313 0.000 1.149 164 S CA -0.565 57.651 58.200 0.027 0.000 0.866 164 S CB 1.585 64.849 63.200 0.106 0.000 1.111 164 S HN 0.326 nan 8.310 nan 0.000 0.457 165 S N 2.507 118.350 115.700 0.237 0.000 2.574 165 S HA 0.682 5.152 4.470 -0.000 0.000 0.242 165 S C 0.865 175.590 174.600 0.208 0.000 0.982 165 S CA 0.142 58.502 58.200 0.265 0.000 0.977 165 S CB -0.458 62.826 63.200 0.139 0.000 0.814 165 S HN 1.840 nan 8.310 nan 0.000 0.464 166 A N 1.121 124.049 122.820 0.180 0.000 5.939 166 A HA 0.221 4.541 4.320 -0.000 0.000 0.250 166 A C 1.287 178.947 177.584 0.126 0.000 2.234 166 A CA 0.200 52.257 52.037 0.034 0.000 0.707 166 A CB -1.779 17.137 19.000 -0.139 0.000 1.007 166 A HN 1.819 nan 8.150 nan 0.000 0.351 167 G N -2.042 106.797 108.800 0.066 0.000 2.155 167 G HA2 0.359 4.319 3.960 -0.000 0.000 0.257 167 G HA3 0.359 4.319 3.960 -0.000 0.000 0.257 167 G C 1.350 176.336 174.900 0.142 0.000 0.983 167 G CA 1.096 46.247 45.100 0.086 0.000 0.676 167 G HN 3.222 nan 8.290 nan 0.000 0.528 168 G N -2.080 106.877 108.800 0.261 0.000 2.176 168 G HA2 0.258 4.218 3.960 -0.000 0.000 0.232 168 G HA3 0.258 4.218 3.960 -0.000 0.000 0.232 168 G C 0.479 175.625 174.900 0.411 0.000 0.986 168 G CA 1.345 46.650 45.100 0.343 0.000 0.643 168 G HN 2.661 nan 8.290 nan 0.000 0.522 169 S N -0.713 115.202 115.700 0.360 0.000 2.579 169 S HA 0.908 5.378 4.470 -0.000 0.000 0.272 169 S C -0.726 173.825 174.600 -0.081 0.000 1.141 169 S CA -0.199 57.997 58.200 -0.006 0.000 0.843 169 S CB 2.389 65.541 63.200 -0.080 0.000 1.122 169 S HN 1.739 nan 8.310 nan 0.000 0.468 170 F N -0.529 119.163 119.950 -0.430 0.000 2.613 170 F HA 0.904 5.431 4.527 0.000 0.000 0.314 170 F C -0.439 175.186 175.800 -0.292 0.000 1.075 170 F CA -0.578 57.117 58.000 -0.508 0.000 0.945 170 F CB 1.468 39.957 39.000 -0.852 0.000 1.310 170 F HN 0.813 nan 8.300 nan 0.000 0.467 171 T N -0.357 114.082 114.554 -0.191 0.000 2.908 171 T HA 0.838 5.188 4.350 -0.000 0.000 0.290 171 T C -1.353 173.389 174.700 0.070 0.000 1.034 171 T CA -0.801 61.265 62.100 -0.056 0.000 1.010 171 T CB 1.688 70.513 68.868 -0.071 0.000 1.068 171 T HN 0.761 nan 8.240 nan 0.000 0.481 172 V N 2.238 122.291 119.914 0.231 0.000 2.709 172 V HA 0.839 4.959 4.120 -0.000 0.000 0.308 172 V C -0.382 175.864 176.094 0.252 0.000 1.062 172 V CA -1.113 61.354 62.300 0.278 0.000 0.901 172 V CB 1.827 33.844 31.823 0.324 0.000 1.003 172 V HN 1.219 nan 8.190 nan 0.000 0.425 173 R N 0.693 121.359 120.500 0.276 0.000 2.710 173 R HA 0.708 5.048 4.340 -0.000 0.000 0.270 173 R C -0.573 175.892 176.300 0.276 0.000 1.021 173 R CA -0.763 55.477 56.100 0.234 0.000 0.889 173 R CB 1.504 31.881 30.300 0.128 0.000 1.243 173 R HN 0.646 nan 8.270 nan 0.000 0.464 174 T N -1.456 113.183 114.554 0.142 0.000 2.919 174 T HA 0.143 4.493 4.350 -0.000 0.000 0.302 174 T C -0.280 174.391 174.700 -0.049 0.000 1.031 174 T CA -0.472 61.564 62.100 -0.107 0.000 1.127 174 T CB 1.011 69.781 68.868 -0.163 0.000 0.952 174 T HN 0.602 nan 8.240 nan 0.000 0.540 175 D N 2.096 122.441 120.400 -0.092 0.000 2.454 175 D HA 0.280 4.920 4.640 -0.000 0.000 0.225 175 D C 1.041 177.313 176.300 -0.046 0.000 1.081 175 D CA -0.607 53.379 54.000 -0.023 0.000 0.864 175 D CB 0.708 41.517 40.800 0.016 0.000 1.040 175 D HN 0.686 nan 8.370 nan 0.000 0.517 176 T N 0.521 115.058 114.554 -0.028 0.000 3.278 176 T HA 0.341 4.691 4.350 -0.000 0.000 0.251 176 T C 1.224 175.921 174.700 -0.005 0.000 1.039 176 T CA -0.475 61.611 62.100 -0.023 0.000 0.935 176 T CB 0.254 69.110 68.868 -0.020 0.000 1.034 176 T HN 0.256 nan 8.240 nan 0.000 0.575 177 G N 1.244 110.046 108.800 0.005 0.000 2.441 177 G HA2 0.234 4.194 3.960 -0.000 0.000 0.258 177 G HA3 0.234 4.194 3.960 -0.000 0.000 0.258 177 G C -0.163 174.744 174.900 0.013 0.000 1.487 177 G CA -0.608 44.501 45.100 0.016 0.000 1.058 177 G HN 0.402 nan 8.290 nan 0.000 0.552 178 E N 1.693 121.905 120.200 0.020 0.000 2.328 178 E HA 0.228 4.578 4.350 -0.000 0.000 0.265 178 E C -1.769 174.841 176.600 0.017 0.000 1.057 178 E CA -1.712 54.700 56.400 0.020 0.000 0.916 178 E CB 0.428 30.144 29.700 0.026 0.000 0.993 178 E HN 0.095 nan 8.360 nan 0.000 0.446 179 P HA -0.033 nan 4.420 nan 0.000 0.269 179 P C -0.031 177.279 177.300 0.017 0.000 1.215 179 P CA 0.179 63.285 63.100 0.009 0.000 0.780 179 P CB 0.762 32.465 31.700 0.006 0.000 0.898 180 M N 0.397 120.007 119.600 0.017 0.000 2.260 180 M HA 0.265 4.745 4.480 -0.000 0.000 0.295 180 M C 1.020 177.333 176.300 0.022 0.000 1.042 180 M CA 1.258 56.572 55.300 0.024 0.000 1.116 180 M CB 0.443 33.058 32.600 0.025 0.000 1.796 180 M HN 0.530 nan 8.290 nan 0.000 0.617 181 G N 2.137 110.945 108.800 0.014 0.000 4.677 181 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 181 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 181 G C 0.099 174.999 174.900 -0.000 0.000 1.506 181 G CA 0.192 45.296 45.100 0.007 0.000 1.016 181 G HN 0.659 nan 8.290 nan 0.000 0.653 182 R N 0.210 120.709 120.500 -0.002 0.000 2.644 182 R HA 0.555 4.895 4.340 -0.000 0.000 0.257 182 R C -0.216 176.078 176.300 -0.010 0.000 1.082 182 R CA 0.675 56.765 56.100 -0.017 0.000 0.927 182 R CB 0.933 31.205 30.300 -0.046 0.000 1.258 182 R HN 2.299 nan 8.270 nan 0.000 0.459 183 G N 0.791 109.584 108.800 -0.013 0.000 2.357 183 G HA2 0.155 4.115 3.960 -0.000 0.000 0.289 183 G HA3 0.155 4.115 3.960 -0.000 0.000 0.289 183 G C -1.629 173.266 174.900 -0.007 0.000 1.302 183 G CA -0.489 44.603 45.100 -0.012 0.000 0.936 183 G HN 0.543 nan 8.290 nan 0.000 0.513 184 T N 0.288 114.830 114.554 -0.020 0.000 2.933 184 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 184 T C -0.844 173.839 174.700 -0.028 0.000 1.092 184 T CA -0.647 61.438 62.100 -0.024 0.000 1.008 184 T CB 2.126 70.960 68.868 -0.056 0.000 1.102 184 T HN 0.660 nan 8.240 nan 0.000 0.469 185 K N 2.267 122.660 120.400 -0.012 0.000 2.507 185 K HA 0.652 4.972 4.320 -0.000 0.000 0.252 185 K C -1.637 174.970 176.600 0.012 0.000 0.943 185 K CA -0.635 55.644 56.287 -0.014 0.000 0.808 185 K CB 1.504 34.002 32.500 -0.003 0.000 1.142 185 K HN 0.383 nan 8.250 nan 0.000 0.426 186 V N 6.331 126.249 119.914 0.005 0.000 2.304 186 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 186 V C -0.291 175.811 176.094 0.013 0.000 1.018 186 V CA -0.779 61.551 62.300 0.049 0.000 0.814 186 V CB 0.961 32.827 31.823 0.072 0.000 1.021 186 V HN 0.662 nan 8.190 nan 0.000 0.440 187 I N 5.929 126.506 120.570 0.012 0.000 2.325 187 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 187 I C -0.092 175.942 176.117 -0.138 0.000 1.019 187 I CA 0.093 61.336 61.300 -0.095 0.000 1.302 187 I CB 0.913 38.828 38.000 -0.140 0.000 1.401 187 I HN 0.370 nan 8.210 nan 0.000 0.485 188 L N 6.630 127.752 121.223 -0.167 0.000 2.264 188 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 188 L C -0.047 176.682 176.870 -0.235 0.000 1.044 188 L CA -0.550 54.190 54.840 -0.167 0.000 0.807 188 L CB 0.249 42.217 42.059 -0.151 0.000 1.192 188 L HN 0.516 nan 8.230 nan 0.000 0.425 189 H N 5.481 124.526 119.070 -0.042 0.000 2.761 189 H HA 0.295 4.851 4.556 0.000 0.000 0.284 189 H C -0.183 175.117 175.328 -0.047 0.000 1.105 189 H CA -0.450 55.584 56.048 -0.023 0.000 1.352 189 H CB 0.898 30.665 29.762 0.008 0.000 1.423 189 H HN 0.423 nan 8.280 nan 0.000 0.464 190 L N 2.881 124.124 121.223 0.032 0.000 2.395 190 L HA 0.156 4.495 4.340 -0.000 0.000 0.269 190 L C 0.959 177.838 176.870 0.015 0.000 1.133 190 L CA -0.443 54.387 54.840 -0.017 0.000 0.812 190 L CB 0.850 42.900 42.059 -0.015 0.000 1.125 190 L HN 0.394 nan 8.230 nan 0.000 0.452 191 K N 1.885 122.285 120.400 -0.001 0.000 2.436 191 K HA -0.042 4.278 4.320 -0.000 0.000 0.275 191 K C 0.990 177.605 176.600 0.025 0.000 0.999 191 K CA -0.041 56.258 56.287 0.019 0.000 0.980 191 K CB 0.744 33.253 32.500 0.015 0.000 0.919 191 K HN 0.583 nan 8.250 nan 0.000 0.484 192 E N 1.698 121.915 120.200 0.028 0.000 2.164 192 E HA -0.283 4.067 4.350 -0.000 0.000 0.206 192 E C 0.948 177.559 176.600 0.019 0.000 1.032 192 E CA 2.155 58.570 56.400 0.024 0.000 0.832 192 E CB 0.122 29.837 29.700 0.024 0.000 0.742 192 E HN 0.620 nan 8.360 nan 0.000 0.460 193 D N -0.898 119.515 120.400 0.023 0.000 2.328 193 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 193 D C 0.502 176.814 176.300 0.020 0.000 1.072 193 D CA 0.204 54.216 54.000 0.020 0.000 0.850 193 D CB 0.099 40.916 40.800 0.027 0.000 0.922 193 D HN 0.111 nan 8.370 nan 0.000 0.516 194 Q N 0.630 120.451 119.800 0.035 0.000 2.206 194 Q HA 0.104 4.444 4.340 -0.000 0.000 0.265 194 Q C 0.890 176.923 176.000 0.056 0.000 0.866 194 Q CA 0.105 55.958 55.803 0.083 0.000 1.073 194 Q CB 0.593 29.428 28.738 0.160 0.000 1.165 194 Q HN 0.388 nan 8.270 nan 0.000 0.465 195 T N -2.663 111.880 114.554 -0.019 0.000 3.118 195 T HA -0.094 4.256 4.350 -0.000 0.000 0.260 195 T C 1.468 176.105 174.700 -0.105 0.000 1.139 195 T CA 0.642 62.724 62.100 -0.030 0.000 1.085 195 T CB -0.017 68.841 68.868 -0.017 0.000 0.934 195 T HN 0.495 nan 8.240 nan 0.000 0.518 196 E N 0.448 120.503 120.200 -0.241 0.000 2.267 196 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 196 E C 0.914 177.279 176.600 -0.391 0.000 0.998 196 E CA 1.057 57.246 56.400 -0.353 0.000 0.830 196 E CB -0.818 28.580 29.700 -0.504 0.000 0.751 196 E HN 0.648 nan 8.360 nan 0.000 0.491 197 Y N 0.646 120.966 120.300 0.033 0.000 2.578 197 Y HA 0.143 4.692 4.550 -0.001 0.000 0.297 197 Y C 1.651 177.589 175.900 0.064 0.000 1.176 197 Y CA 0.365 58.514 58.100 0.081 0.000 1.315 197 Y CB 0.150 38.685 38.460 0.125 0.000 1.031 197 Y HN 0.057 nan 8.280 nan 0.000 0.524 198 L N -0.476 120.794 121.223 0.079 0.000 2.640 198 L HA 0.141 4.481 4.340 -0.000 0.000 0.230 198 L C 0.302 177.191 176.870 0.033 0.000 1.123 198 L CA 0.174 55.048 54.840 0.058 0.000 0.900 198 L CB 0.219 42.298 42.059 0.033 0.000 1.146 198 L HN 0.025 nan 8.230 nan 0.000 0.484 199 E N 0.746 120.953 120.200 0.011 0.000 2.227 199 E HA 0.016 4.366 4.350 -0.000 0.000 0.282 199 E C 0.469 177.081 176.600 0.019 0.000 1.015 199 E CA -0.056 56.345 56.400 0.002 0.000 0.823 199 E CB 2.174 31.857 29.700 -0.028 0.000 1.081 199 E HN 0.128 nan 8.360 nan 0.000 0.396 200 E N 4.227 124.440 120.200 0.021 0.000 2.048 200 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 200 E C 1.533 178.145 176.600 0.020 0.000 1.021 200 E CA 1.689 58.105 56.400 0.027 0.000 0.825 200 E CB 0.181 29.895 29.700 0.023 0.000 0.756 200 E HN 0.379 nan 8.360 nan 0.000 0.454 201 R N -0.317 120.188 120.500 0.009 0.000 2.094 201 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 201 R C 2.647 178.951 176.300 0.007 0.000 1.137 201 R CA 1.858 57.960 56.100 0.003 0.000 0.943 201 R CB -0.374 29.923 30.300 -0.006 0.000 0.850 201 R HN 0.096 nan 8.270 nan 0.000 0.433 202 R N 1.008 121.511 120.500 0.006 0.000 2.115 202 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 202 R C 1.936 178.274 176.300 0.064 0.000 1.111 202 R CA 1.215 57.324 56.100 0.015 0.000 0.976 202 R CB -0.243 30.037 30.300 -0.035 0.000 0.870 202 R HN 0.243 nan 8.270 nan 0.000 0.445 203 I N -0.036 120.575 120.570 0.068 0.000 2.406 203 I HA -0.158 4.012 4.170 -0.000 0.000 0.249 203 I C 2.012 178.154 176.117 0.041 0.000 1.122 203 I CA 1.046 62.395 61.300 0.081 0.000 1.431 203 I CB -0.166 37.880 38.000 0.077 0.000 1.087 203 I HN 0.130 nan 8.210 nan 0.000 0.424 204 K N 0.662 121.077 120.400 0.026 0.000 2.057 204 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 204 K C 2.060 178.657 176.600 -0.005 0.000 1.049 204 K CA 1.444 57.735 56.287 0.006 0.000 0.931 204 K CB -0.163 32.338 32.500 0.003 0.000 0.714 204 K HN 0.282 nan 8.250 nan 0.000 0.440 205 E N 1.095 121.297 120.200 0.003 0.000 2.049 205 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 205 E C 1.935 178.536 176.600 0.001 0.000 1.007 205 E CA 1.470 57.868 56.400 -0.003 0.000 0.809 205 E CB -0.077 29.628 29.700 0.009 0.000 0.749 205 E HN 0.262 nan 8.360 nan 0.000 0.450 206 I N 0.376 120.972 120.570 0.043 0.000 2.315 206 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 206 I C 2.362 178.500 176.117 0.035 0.000 1.117 206 I CA 0.498 61.847 61.300 0.082 0.000 1.404 206 I CB -0.043 38.019 38.000 0.104 0.000 1.071 206 I HN 0.056 nan 8.210 nan 0.000 0.419 207 V N 0.770 120.680 119.914 -0.007 0.000 2.323 207 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 207 V C 2.507 178.559 176.094 -0.069 0.000 1.041 207 V CA 1.741 64.020 62.300 -0.035 0.000 1.025 207 V CB -0.646 31.157 31.823 -0.033 0.000 0.656 207 V HN 0.377 nan 8.190 nan 0.000 0.451 208 K N 0.789 121.143 120.400 -0.077 0.000 2.044 208 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 208 K C 2.395 178.896 176.600 -0.165 0.000 1.049 208 K CA 2.321 58.536 56.287 -0.120 0.000 0.927 208 K CB -0.249 32.194 32.500 -0.096 0.000 0.713 208 K HN 0.470 nan 8.250 nan 0.000 0.443 209 K N 0.355 120.650 120.400 -0.176 0.000 2.025 209 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 209 K C 1.788 178.123 176.600 -0.441 0.000 1.049 209 K CA 1.773 57.868 56.287 -0.319 0.000 0.933 209 K CB -0.792 31.455 32.500 -0.422 0.000 0.714 209 K HN 0.454 nan 8.250 nan 0.000 0.438 210 H N -1.282 117.752 119.070 -0.060 0.000 2.827 210 H HA 0.298 4.855 4.556 0.001 0.000 0.269 210 H C 0.048 175.342 175.328 -0.056 0.000 1.031 210 H CA 0.494 56.512 56.048 -0.050 0.000 1.202 210 H CB 1.108 30.836 29.762 -0.057 0.000 1.511 210 H HN 0.355 nan 8.280 nan 0.000 0.517 211 S N 1.569 117.268 115.700 -0.002 0.000 2.941 211 S HA -0.006 4.464 4.470 -0.000 0.000 0.248 211 S C 1.552 176.095 174.600 -0.094 0.000 0.962 211 S CA -0.403 57.786 58.200 -0.019 0.000 1.092 211 S CB 0.709 63.898 63.200 -0.018 0.000 1.113 211 S HN 0.396 nan 8.310 nan 0.000 0.512 212 Q N 0.403 120.068 119.800 -0.225 0.000 2.398 212 Q HA 0.137 4.476 4.340 -0.000 0.000 0.204 212 Q C -0.440 175.226 176.000 -0.558 0.000 0.932 212 Q CA 0.884 56.425 55.803 -0.437 0.000 0.916 212 Q CB -0.319 28.053 28.738 -0.610 0.000 1.024 212 Q HN 0.514 nan 8.270 nan 0.000 0.504 213 F N 1.817 121.762 119.950 -0.009 0.000 2.532 213 F HA 0.446 4.971 4.527 -0.003 0.000 0.313 213 F C -0.194 175.599 175.800 -0.011 0.000 1.301 213 F CA -1.154 56.837 58.000 -0.015 0.000 1.154 213 F CB 0.600 39.589 39.000 -0.018 0.000 1.335 213 F HN -0.106 nan 8.300 nan 0.000 0.542 214 I N 0.513 121.147 120.570 0.107 0.000 2.377 214 I HA 0.269 4.438 4.170 -0.000 0.000 0.293 214 I C 1.369 177.513 176.117 0.044 0.000 0.987 214 I CA -0.200 61.159 61.300 0.098 0.000 1.185 214 I CB 1.698 39.756 38.000 0.097 0.000 1.341 214 I HN 0.413 nan 8.210 nan 0.000 0.455 215 G N 6.122 114.886 108.800 -0.059 0.000 3.295 215 G HA2 0.026 3.985 3.960 -0.000 0.000 0.231 215 G HA3 0.026 3.985 3.960 -0.000 0.000 0.231 215 G C -0.327 174.166 174.900 -0.678 0.000 1.277 215 G CA 0.387 45.281 45.100 -0.344 0.000 1.013 215 G HN 0.484 nan 8.290 nan 0.000 0.509 216 Y N -1.504 118.821 120.300 0.041 0.000 2.513 216 Y HA 0.374 4.925 4.550 0.001 0.000 0.340 216 Y C -2.348 173.581 175.900 0.049 0.000 1.055 216 Y CA -2.594 55.535 58.100 0.048 0.000 1.020 216 Y CB 1.664 40.154 38.460 0.051 0.000 1.301 216 Y HN -0.111 nan 8.280 nan 0.000 0.453 217 P HA 0.153 nan 4.420 nan 0.000 0.264 217 P C -0.748 176.630 177.300 0.130 0.000 1.183 217 P CA 0.520 63.705 63.100 0.141 0.000 0.763 217 P CB 0.485 32.280 31.700 0.158 0.000 0.807 218 I N 2.433 123.050 120.570 0.079 0.000 2.382 218 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 218 I C 0.090 176.238 176.117 0.052 0.000 1.002 218 I CA -0.357 60.973 61.300 0.049 0.000 1.135 218 I CB 1.591 39.605 38.000 0.024 0.000 1.288 218 I HN 0.160 nan 8.210 nan 0.000 0.448 219 T N 6.896 121.490 114.554 0.066 0.000 2.767 219 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 219 T C -0.379 174.412 174.700 0.153 0.000 0.973 219 T CA -0.389 61.785 62.100 0.123 0.000 0.996 219 T CB 1.451 70.433 68.868 0.190 0.000 0.927 219 T HN 0.237 nan 8.240 nan 0.000 0.456 220 L N 5.253 126.562 121.223 0.144 0.000 2.255 220 L HA 0.527 4.866 4.340 -0.000 0.000 0.289 220 L C -0.931 176.104 176.870 0.275 0.000 1.046 220 L CA -0.560 54.370 54.840 0.150 0.000 0.816 220 L CB -0.579 41.526 42.059 0.078 0.000 1.197 220 L HN 0.382 nan 8.230 nan 0.000 0.427 221 F N 4.315 124.257 119.950 -0.014 0.000 2.440 221 F HA 0.448 4.974 4.527 -0.001 0.000 0.323 221 F C 0.657 176.456 175.800 -0.002 0.000 1.192 221 F CA -0.474 57.520 58.000 -0.009 0.000 1.252 221 F CB 0.787 39.780 39.000 -0.011 0.000 1.214 221 F HN 0.204 nan 8.300 nan 0.000 0.578 222 V N 0.403 120.412 119.914 0.159 0.000 3.046 222 V HA 0.469 4.589 4.120 -0.000 0.000 0.316 222 V C -0.675 175.466 176.094 0.077 0.000 1.104 222 V CA -1.091 61.256 62.300 0.078 0.000 1.006 222 V CB 2.249 34.086 31.823 0.024 0.000 1.058 222 V HN 0.691 nan 8.190 nan 0.000 0.440 223 E N 1.270 121.502 120.200 0.054 0.000 2.277 223 E HA 0.905 5.255 4.350 -0.000 0.000 0.266 223 E C -0.440 176.177 176.600 0.029 0.000 0.901 223 E CA -0.827 55.603 56.400 0.049 0.000 0.782 223 E CB 2.143 31.873 29.700 0.050 0.000 1.228 223 E HN 0.811 nan 8.360 nan 0.000 0.424 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543