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 3mvp_1_B DATA FIRST_RESID 24 DATA SEQUENCE SIEKRNKILQ VAKDLFSDKT YFNVTTNEIA KKADVSVGTL YAYFASKEDI DATA SEQUENCE LTALLKRYND FFLTTIFADI NSQDSLDRFK KNPKEWLNVL INQLLAAEDK DATA SEQUENCE IFHAQIEXLA YAIPQAKALL EEHNNNLKNL TYKCLLYYSD QAANPSFKTL DATA SEQUENCE SLVVFDFISA LVDELLYHEH TQEEAHQIKK TGIDSLDLII KSYL 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.703 174.600 0.171 0.000 1.055 24 S CA 0.000 58.284 58.200 0.141 0.000 1.107 24 S CB 0.000 63.280 63.200 0.134 0.000 0.593 25 I N 3.057 123.678 120.570 0.086 0.000 2.277 25 I HA 0.066 4.250 4.170 0.022 0.000 0.243 25 I C 2.997 179.120 176.117 0.009 0.000 1.094 25 I CA 1.951 63.283 61.300 0.054 0.000 1.393 25 I CB -1.706 36.315 38.000 0.035 0.000 1.078 25 I HN 0.969 nan 8.210 nan 0.000 0.417 26 E N 1.794 121.999 120.200 0.009 0.000 2.097 26 E HA -0.316 4.047 4.350 0.022 0.000 0.196 26 E C 2.424 178.993 176.600 -0.052 0.000 1.000 26 E CA 2.515 58.906 56.400 -0.015 0.000 0.804 26 E CB -1.087 28.611 29.700 -0.003 0.000 0.740 26 E HN 0.607 nan 8.360 nan 0.000 0.454 27 K N 0.605 120.971 120.400 -0.056 0.000 2.057 27 K HA -0.016 4.318 4.320 0.022 0.000 0.206 27 K C 2.268 178.650 176.600 -0.363 0.000 1.050 27 K CA 1.558 57.764 56.287 -0.134 0.000 0.935 27 K CB -0.601 31.891 32.500 -0.014 0.000 0.715 27 K HN 0.474 nan 8.250 nan 0.000 0.439 28 R N 0.577 120.763 120.500 -0.523 0.000 2.096 28 R HA -0.155 4.199 4.340 0.022 0.000 0.240 28 R C 2.012 178.202 176.300 -0.183 0.000 1.139 28 R CA 1.868 57.639 56.100 -0.549 0.000 0.952 28 R CB -0.303 29.819 30.300 -0.296 0.000 0.854 28 R HN 0.524 nan 8.270 nan 0.000 0.436 29 N N 0.735 119.366 118.700 -0.116 0.000 2.166 29 N HA -0.185 4.569 4.740 0.022 0.000 0.186 29 N C 1.633 177.087 175.510 -0.093 0.000 1.019 29 N CA 1.221 54.228 53.050 -0.071 0.000 0.856 29 N CB -0.182 38.277 38.487 -0.047 0.000 0.993 29 N HN 0.136 nan 8.380 nan 0.000 0.426 30 K N 1.649 121.985 120.400 -0.106 0.000 2.057 30 K HA 0.055 4.388 4.320 0.022 0.000 0.207 30 K C 1.960 178.489 176.600 -0.120 0.000 1.049 30 K CA 0.850 57.077 56.287 -0.100 0.000 0.931 30 K CB -0.457 31.993 32.500 -0.083 0.000 0.714 30 K HN 0.127 nan 8.250 nan 0.000 0.440 31 I N 0.396 120.884 120.570 -0.137 0.000 2.226 31 I HA -0.284 3.899 4.170 0.022 0.000 0.245 31 I C 2.127 178.140 176.117 -0.174 0.000 1.100 31 I CA 1.161 62.384 61.300 -0.129 0.000 1.374 31 I CB -0.211 37.737 38.000 -0.086 0.000 1.057 31 I HN 0.139 nan 8.210 nan 0.000 0.413 32 L N -0.120 121.010 121.223 -0.155 0.000 2.056 32 L HA -0.242 4.111 4.340 0.022 0.000 0.207 32 L C 2.653 179.376 176.870 -0.245 0.000 1.078 32 L CA 1.364 56.076 54.840 -0.212 0.000 0.749 32 L CB -0.602 41.383 42.059 -0.124 0.000 0.901 32 L HN 0.301 nan 8.230 nan 0.000 0.433 33 Q N -0.541 119.147 119.800 -0.187 0.000 2.045 33 Q HA -0.236 4.117 4.340 0.022 0.000 0.206 33 Q C 2.337 178.212 176.000 -0.207 0.000 0.991 33 Q CA 2.038 57.732 55.803 -0.180 0.000 0.851 33 Q CB -0.291 28.370 28.738 -0.128 0.000 0.911 33 Q HN 0.326 nan 8.270 nan 0.000 0.418 34 V N 0.600 120.397 119.914 -0.196 0.000 2.295 34 V HA -0.294 3.839 4.120 0.022 0.000 0.246 34 V C 2.198 178.107 176.094 -0.309 0.000 1.049 34 V CA 1.875 64.055 62.300 -0.201 0.000 1.024 34 V CB -0.955 30.775 31.823 -0.155 0.000 0.648 34 V HN 0.447 nan 8.190 nan 0.000 0.447 35 A N -0.542 122.022 122.820 -0.425 0.000 1.898 35 A HA -0.247 4.086 4.320 0.022 0.000 0.216 35 A C 2.338 179.336 177.584 -0.977 0.000 1.181 35 A CA 2.093 53.663 52.037 -0.779 0.000 0.620 35 A CB -0.481 18.049 19.000 -0.783 0.000 0.819 35 A HN 0.512 nan 8.150 nan 0.000 0.442 36 K N -0.391 119.645 120.400 -0.606 0.000 2.009 36 K HA -0.225 4.108 4.320 0.022 0.000 0.210 36 K C 1.466 177.913 176.600 -0.256 0.000 1.049 36 K CA 1.866 57.865 56.287 -0.481 0.000 0.929 36 K CB -0.277 31.909 32.500 -0.524 0.000 0.714 36 K HN 0.393 nan 8.250 nan 0.000 0.440 37 D N 0.876 121.144 120.400 -0.220 0.000 2.123 37 D HA -0.175 4.478 4.640 0.022 0.000 0.196 37 D C 2.054 178.311 176.300 -0.071 0.000 0.992 37 D CA 1.020 54.955 54.000 -0.109 0.000 0.833 37 D CB -0.201 40.537 40.800 -0.103 0.000 0.954 37 D HN 0.242 nan 8.370 nan 0.000 0.455 38 L N -0.059 121.073 121.223 -0.152 0.000 2.017 38 L HA -0.183 4.171 4.340 0.022 0.000 0.208 38 L C 2.486 179.409 176.870 0.088 0.000 1.073 38 L CA 0.820 55.611 54.840 -0.083 0.000 0.745 38 L CB -0.408 41.547 42.059 -0.173 0.000 0.894 38 L HN -0.035 nan 8.230 nan 0.000 0.432 39 F N 0.160 120.137 119.950 0.044 0.000 2.126 39 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 39 F C 2.811 178.684 175.800 0.122 0.000 1.096 39 F CA 1.211 59.280 58.000 0.116 0.000 1.255 39 F CB -1.302 37.839 39.000 0.235 0.000 0.997 39 F HN 0.017 nan 8.300 nan 0.000 0.479 40 S N -0.268 115.622 115.700 0.317 0.000 2.355 40 S HA -0.166 4.318 4.470 0.022 0.000 0.222 40 S C 1.602 176.283 174.600 0.134 0.000 1.031 40 S CA 1.451 59.782 58.200 0.218 0.000 0.993 40 S CB -0.388 62.930 63.200 0.197 0.000 0.859 40 S HN 0.302 nan 8.310 nan 0.000 0.453 41 D N 0.682 121.142 120.400 0.100 0.000 2.144 41 D HA 0.013 4.666 4.640 0.022 0.000 0.200 41 D C 1.871 178.216 176.300 0.075 0.000 0.978 41 D CA 1.051 55.092 54.000 0.068 0.000 0.833 41 D CB 0.095 40.918 40.800 0.039 0.000 0.961 41 D HN 0.270 nan 8.370 nan 0.000 0.470 42 K N -1.222 119.237 120.400 0.099 0.000 2.391 42 K HA 0.152 4.485 4.320 0.022 0.000 0.197 42 K C -0.701 175.961 176.600 0.104 0.000 1.087 42 K CA 0.309 56.650 56.287 0.090 0.000 1.012 42 K CB 1.302 33.851 32.500 0.082 0.000 0.925 42 K HN -0.076 nan 8.250 nan 0.000 0.547 43 T N 0.040 114.671 114.554 0.128 0.000 0.643 43 T HA -0.169 4.194 4.350 0.022 0.000 0.764 43 T C -0.046 174.716 174.700 0.103 0.000 0.990 43 T CA 0.197 62.373 62.100 0.127 0.000 4.027 43 T CB -1.164 67.794 68.868 0.152 0.000 2.276 43 T HN 0.352 nan 8.240 nan 0.000 0.395 44 Y N 3.480 123.673 120.300 -0.177 0.000 2.096 44 Y HA -0.244 4.321 4.550 0.026 0.000 0.278 44 Y C 1.691 177.377 175.900 -0.357 0.000 1.192 44 Y CA 2.377 60.194 58.100 -0.471 0.000 1.143 44 Y CB -0.358 37.538 38.460 -0.940 0.000 0.963 44 Y HN 0.760 nan 8.280 nan 0.000 0.505 45 F N 0.177 120.091 119.950 -0.059 0.000 2.365 45 F HA -0.160 4.378 4.527 0.019 0.000 0.300 45 F C 1.935 177.657 175.800 -0.129 0.000 1.090 45 F CA 1.319 59.244 58.000 -0.124 0.000 1.408 45 F CB -0.563 38.442 39.000 0.009 0.000 1.060 45 F HN 0.135 nan 8.300 nan 0.000 0.534 46 N N -0.236 118.515 118.700 0.084 0.000 2.373 46 N HA 0.041 4.794 4.740 0.022 0.000 0.181 46 N C 0.095 175.616 175.510 0.019 0.000 1.082 46 N CA 0.315 53.398 53.050 0.056 0.000 0.885 46 N CB 0.241 38.773 38.487 0.076 0.000 0.977 46 N HN -0.011 nan 8.380 nan 0.000 0.462 47 V N 1.712 121.621 119.914 -0.009 0.000 2.546 47 V HA 0.242 4.375 4.120 0.022 0.000 0.284 47 V C 0.738 176.828 176.094 -0.007 0.000 1.050 47 V CA -0.493 61.829 62.300 0.037 0.000 0.981 47 V CB 1.254 33.192 31.823 0.191 0.000 0.990 47 V HN 0.222 nan 8.190 nan 0.000 0.474 48 T N -0.149 114.414 114.554 0.014 0.000 2.952 48 T HA 0.297 4.660 4.350 0.022 0.000 0.286 48 T C 1.317 176.036 174.700 0.033 0.000 1.024 48 T CA 0.140 62.248 62.100 0.013 0.000 1.029 48 T CB 1.545 70.422 68.868 0.016 0.000 1.094 48 T HN 0.784 nan 8.240 nan 0.000 0.515 49 T N -0.191 114.392 114.554 0.049 0.000 2.720 49 T HA -0.192 4.171 4.350 0.022 0.000 0.268 49 T C 1.657 176.392 174.700 0.057 0.000 1.037 49 T CA 1.602 63.745 62.100 0.071 0.000 1.144 49 T CB -0.970 67.966 68.868 0.114 0.000 0.864 49 T HN 0.712 nan 8.240 nan 0.000 0.444 50 N N 1.084 119.812 118.700 0.047 0.000 2.061 50 N HA -0.184 4.569 4.740 0.022 0.000 0.193 50 N C 2.131 177.654 175.510 0.022 0.000 1.030 50 N CA 1.560 54.631 53.050 0.035 0.000 0.856 50 N CB -0.194 38.309 38.487 0.026 0.000 1.023 50 N HN 0.648 nan 8.380 nan 0.000 0.424 51 E N 0.914 121.123 120.200 0.014 0.000 2.077 51 E HA -0.148 4.215 4.350 0.022 0.000 0.193 51 E C 1.964 178.553 176.600 -0.017 0.000 0.989 51 E CA 0.800 57.200 56.400 0.000 0.000 0.800 51 E CB 0.068 29.769 29.700 0.002 0.000 0.746 51 E HN 0.334 nan 8.360 nan 0.000 0.452 52 I N 0.787 121.343 120.570 -0.024 0.000 2.202 52 I HA -0.248 3.935 4.170 0.022 0.000 0.242 52 I C 2.573 178.674 176.117 -0.026 0.000 1.091 52 I CA 0.966 62.230 61.300 -0.060 0.000 1.368 52 I CB -0.360 37.589 38.000 -0.085 0.000 1.058 52 I HN 0.178 nan 8.210 nan 0.000 0.410 53 A N 1.199 124.028 122.820 0.015 0.000 1.883 53 A HA -0.307 4.026 4.320 0.022 0.000 0.217 53 A C 2.624 180.218 177.584 0.017 0.000 1.186 53 A CA 2.902 54.960 52.037 0.035 0.000 0.624 53 A CB -1.069 17.967 19.000 0.060 0.000 0.822 53 A HN 0.379 nan 8.150 nan 0.000 0.444 54 K N -0.025 120.380 120.400 0.009 0.000 2.057 54 K HA -0.136 4.197 4.320 0.022 0.000 0.207 54 K C 2.054 178.649 176.600 -0.008 0.000 1.049 54 K CA 2.292 58.581 56.287 0.003 0.000 0.931 54 K CB -0.557 31.944 32.500 0.002 0.000 0.714 54 K HN 0.518 nan 8.250 nan 0.000 0.440 55 K N -0.185 120.202 120.400 -0.021 0.000 2.228 55 K HA 0.209 4.543 4.320 0.022 0.000 0.202 55 K C 1.876 178.453 176.600 -0.038 0.000 1.051 55 K CA 1.072 57.339 56.287 -0.034 0.000 0.960 55 K CB -0.092 32.377 32.500 -0.052 0.000 0.743 55 K HN 0.315 nan 8.250 nan 0.000 0.458 56 A N 0.255 123.054 122.820 -0.036 0.000 2.275 56 A HA 0.214 4.548 4.320 0.022 0.000 0.212 56 A C 0.437 178.013 177.584 -0.014 0.000 1.201 56 A CA 0.944 52.959 52.037 -0.036 0.000 0.843 56 A CB -0.986 17.986 19.000 -0.045 0.000 0.873 56 A HN 0.516 nan 8.150 nan 0.000 0.492 57 D N -1.347 119.050 120.400 -0.005 0.000 2.689 57 D HA 0.002 4.655 4.640 0.022 0.000 0.237 57 D C -0.036 176.277 176.300 0.020 0.000 1.148 57 D CA 0.999 55.002 54.000 0.006 0.000 0.656 57 D CB -2.205 38.596 40.800 0.001 0.000 1.050 57 D HN 0.983 nan 8.370 nan 0.000 0.426 58 V N -0.202 119.731 119.914 0.033 0.000 3.040 58 V HA 0.819 4.952 4.120 0.022 0.000 0.312 58 V C 0.813 176.944 176.094 0.063 0.000 1.115 58 V CA 0.150 62.486 62.300 0.059 0.000 0.998 58 V CB 2.112 33.987 31.823 0.087 0.000 1.042 58 V HN 1.275 nan 8.190 nan 0.000 0.433 59 S N 3.235 118.977 115.700 0.070 0.000 2.593 59 S HA 0.211 4.694 4.470 0.022 0.000 0.269 59 S C 1.018 175.667 174.600 0.082 0.000 1.334 59 S CA 0.090 58.327 58.200 0.061 0.000 1.015 59 S CB 1.455 64.684 63.200 0.048 0.000 0.912 59 S HN 0.643 nan 8.310 nan 0.000 0.541 60 V N 3.071 123.025 119.914 0.066 0.000 2.407 60 V HA -0.073 4.060 4.120 0.022 0.000 0.248 60 V C 2.689 178.848 176.094 0.110 0.000 1.055 60 V CA 2.399 64.748 62.300 0.082 0.000 1.049 60 V CB -1.695 30.156 31.823 0.047 0.000 0.662 60 V HN 1.071 nan 8.190 nan 0.000 0.455 61 G N -0.558 108.285 108.800 0.072 0.000 2.421 61 G HA2 -0.238 3.735 3.960 0.022 0.000 0.216 61 G HA3 -0.238 3.735 3.960 0.022 0.000 0.216 61 G C 1.690 176.662 174.900 0.120 0.000 1.171 61 G CA 1.493 46.638 45.100 0.076 0.000 0.775 61 G HN 0.469 nan 8.290 nan 0.000 0.543 62 T N 1.235 115.848 114.554 0.099 0.000 2.684 62 T HA -0.163 4.200 4.350 0.022 0.000 0.267 62 T C 2.253 177.071 174.700 0.197 0.000 1.036 62 T CA 1.309 63.466 62.100 0.096 0.000 1.148 62 T CB -0.295 68.654 68.868 0.136 0.000 0.863 62 T HN 0.146 nan 8.240 nan 0.000 0.436 63 L N 0.288 121.670 121.223 0.266 0.000 2.012 63 L HA -0.071 4.282 4.340 0.022 0.000 0.210 63 L C 2.183 179.249 176.870 0.328 0.000 1.073 63 L CA 1.738 56.787 54.840 0.349 0.000 0.748 63 L CB -0.956 41.257 42.059 0.257 0.000 0.891 63 L HN 0.293 nan 8.230 nan 0.000 0.431 64 Y N 0.327 120.709 120.300 0.137 0.000 2.151 64 Y HA -0.308 4.254 4.550 0.019 0.000 0.284 64 Y C 2.380 178.301 175.900 0.034 0.000 1.166 64 Y CA 2.007 60.166 58.100 0.098 0.000 1.163 64 Y CB -0.561 37.933 38.460 0.057 0.000 0.974 64 Y HN 0.315 nan 8.280 nan 0.000 0.511 65 A N -0.789 122.064 122.820 0.056 0.000 1.940 65 A HA -0.215 4.118 4.320 0.022 0.000 0.219 65 A C 1.920 179.314 177.584 -0.317 0.000 1.176 65 A CA 1.888 53.831 52.037 -0.157 0.000 0.631 65 A CB -1.263 17.605 19.000 -0.221 0.000 0.814 65 A HN 0.629 nan 8.150 nan 0.000 0.446 66 Y N -2.054 118.121 120.300 -0.209 0.000 2.220 66 Y HA 0.165 4.730 4.550 0.024 0.000 0.291 66 Y C 0.023 175.394 175.900 -0.882 0.000 1.129 66 Y CA 0.827 58.608 58.100 -0.532 0.000 1.161 66 Y CB 0.024 38.209 38.460 -0.458 0.000 0.997 66 Y HN 0.220 nan 8.280 nan 0.000 0.522 67 F N -2.101 117.886 119.950 0.062 0.000 2.653 67 F HA 0.517 5.062 4.527 0.029 0.000 0.327 67 F C 0.597 176.306 175.800 -0.152 0.000 1.195 67 F CA -1.190 56.802 58.000 -0.015 0.000 0.993 67 F CB 1.056 40.091 39.000 0.059 0.000 1.259 67 F HN -0.189 nan 8.300 nan 0.000 0.478 68 A N 1.863 124.610 122.820 -0.121 0.000 1.972 68 A HA 0.111 4.444 4.320 0.022 0.000 0.219 68 A C 1.052 178.646 177.584 0.018 0.000 1.169 68 A CA 1.752 53.578 52.037 -0.351 0.000 0.635 68 A CB -0.307 18.536 19.000 -0.262 0.000 0.810 68 A HN 0.724 nan 8.150 nan 0.000 0.446 69 S N -3.017 112.750 115.700 0.111 0.000 2.685 69 S HA 0.487 4.971 4.470 0.022 0.000 0.282 69 S C 0.346 175.032 174.600 0.143 0.000 1.159 69 S CA -0.035 58.249 58.200 0.141 0.000 0.833 69 S CB 1.471 64.741 63.200 0.117 0.000 1.151 69 S HN 0.212 nan 8.310 nan 0.000 0.485 70 K N 0.187 120.658 120.400 0.119 0.000 2.097 70 K HA -0.067 4.266 4.320 0.022 0.000 0.206 70 K C 2.332 179.029 176.600 0.163 0.000 1.049 70 K CA 1.920 58.281 56.287 0.122 0.000 0.933 70 K CB -0.857 31.653 32.500 0.017 0.000 0.717 70 K HN 0.790 nan 8.250 nan 0.000 0.442 71 E N 1.380 121.670 120.200 0.151 0.000 2.153 71 E HA -0.223 4.140 4.350 0.022 0.000 0.194 71 E C 1.582 178.245 176.600 0.105 0.000 0.988 71 E CA 1.756 58.243 56.400 0.145 0.000 0.811 71 E CB -0.663 29.106 29.700 0.114 0.000 0.746 71 E HN 0.435 nan 8.360 nan 0.000 0.466 72 D N 0.051 120.523 120.400 0.120 0.000 2.144 72 D HA -0.059 4.594 4.640 0.022 0.000 0.199 72 D C 2.055 178.396 176.300 0.068 0.000 0.984 72 D CA 1.017 55.111 54.000 0.158 0.000 0.834 72 D CB -0.169 40.786 40.800 0.259 0.000 0.955 72 D HN 0.543 nan 8.370 nan 0.000 0.465 73 I N 0.508 120.991 120.570 -0.144 0.000 2.179 73 I HA -0.249 3.935 4.170 0.022 0.000 0.242 73 I C 2.432 178.500 176.117 -0.082 0.000 1.088 73 I CA 0.538 61.539 61.300 -0.498 0.000 1.357 73 I CB -0.191 37.578 38.000 -0.384 0.000 1.051 73 I HN 0.010 nan 8.210 nan 0.000 0.409 74 L N 0.527 121.819 121.223 0.114 0.000 2.042 74 L HA -0.202 4.151 4.340 0.022 0.000 0.210 74 L C 2.471 179.373 176.870 0.054 0.000 1.076 74 L CA 2.136 57.040 54.840 0.107 0.000 0.749 74 L CB -0.921 41.086 42.059 -0.086 0.000 0.893 74 L HN 0.152 nan 8.230 nan 0.000 0.432 75 T N -0.011 114.569 114.554 0.042 0.000 2.720 75 T HA -0.199 4.164 4.350 0.022 0.000 0.268 75 T C 1.907 176.660 174.700 0.090 0.000 1.037 75 T CA 1.476 63.610 62.100 0.057 0.000 1.144 75 T CB -0.595 68.314 68.868 0.068 0.000 0.864 75 T HN 0.562 nan 8.240 nan 0.000 0.444 76 A N 1.093 123.971 122.820 0.096 0.000 1.933 76 A HA 0.022 4.355 4.320 0.022 0.000 0.218 76 A C 2.291 179.933 177.584 0.097 0.000 1.175 76 A CA 1.177 53.288 52.037 0.123 0.000 0.628 76 A CB -0.774 18.334 19.000 0.180 0.000 0.814 76 A HN 0.493 nan 8.150 nan 0.000 0.444 77 L N -0.726 120.537 121.223 0.068 0.000 2.093 77 L HA -0.135 4.218 4.340 0.022 0.000 0.208 77 L C 2.492 179.504 176.870 0.236 0.000 1.085 77 L CA 0.833 55.725 54.840 0.086 0.000 0.755 77 L CB -0.526 41.543 42.059 0.016 0.000 0.904 77 L HN 0.351 nan 8.230 nan 0.000 0.435 78 L N -0.097 121.252 121.223 0.211 0.000 2.093 78 L HA -0.210 4.144 4.340 0.022 0.000 0.208 78 L C 2.733 179.742 176.870 0.231 0.000 1.085 78 L CA 1.268 56.231 54.840 0.205 0.000 0.755 78 L CB -0.492 41.606 42.059 0.066 0.000 0.904 78 L HN 0.277 nan 8.230 nan 0.000 0.435 79 K N 0.353 120.859 120.400 0.176 0.000 2.057 79 K HA -0.163 4.170 4.320 0.022 0.000 0.206 79 K C 2.319 179.041 176.600 0.202 0.000 1.050 79 K CA 1.123 57.510 56.287 0.168 0.000 0.935 79 K CB 0.063 32.641 32.500 0.131 0.000 0.715 79 K HN 0.202 nan 8.250 nan 0.000 0.439 80 R N -0.566 120.055 120.500 0.202 0.000 2.081 80 R HA -0.179 4.174 4.340 0.022 0.000 0.235 80 R C 2.347 178.819 176.300 0.286 0.000 1.131 80 R CA 1.700 57.922 56.100 0.203 0.000 0.960 80 R CB -0.595 29.790 30.300 0.141 0.000 0.856 80 R HN 0.332 nan 8.270 nan 0.000 0.436 81 Y N 2.091 122.533 120.300 0.237 0.000 2.181 81 Y HA -0.280 4.285 4.550 0.025 0.000 0.288 81 Y C 2.223 178.364 175.900 0.402 0.000 1.146 81 Y CA 1.861 60.158 58.100 0.327 0.000 1.164 81 Y CB -0.353 38.311 38.460 0.340 0.000 0.982 81 Y HN 0.057 nan 8.280 nan 0.000 0.515 82 N N 0.308 119.265 118.700 0.429 0.000 2.058 82 N HA -0.194 4.559 4.740 0.022 0.000 0.191 82 N C 1.370 177.054 175.510 0.291 0.000 1.037 82 N CA 2.087 55.384 53.050 0.412 0.000 0.848 82 N CB -0.459 38.220 38.487 0.320 0.000 1.021 82 N HN 0.319 nan 8.380 nan 0.000 0.422 83 D N -0.705 119.832 120.400 0.228 0.000 2.144 83 D HA -0.135 4.518 4.640 0.022 0.000 0.199 83 D C 1.595 177.976 176.300 0.136 0.000 0.984 83 D CA 0.632 54.730 54.000 0.164 0.000 0.834 83 D CB -0.474 40.415 40.800 0.149 0.000 0.955 83 D HN 0.312 nan 8.370 nan 0.000 0.465 84 F N 0.240 120.202 119.950 0.020 0.000 2.186 84 F HA -0.114 4.429 4.527 0.027 0.000 0.299 84 F C 2.045 177.794 175.800 -0.086 0.000 1.090 84 F CA 0.748 58.724 58.000 -0.040 0.000 1.307 84 F CB -0.263 38.703 39.000 -0.056 0.000 1.019 84 F HN -0.118 nan 8.300 nan 0.000 0.489 85 F N 0.537 120.383 119.950 -0.172 0.000 2.075 85 F HA -0.204 4.336 4.527 0.022 0.000 0.297 85 F C 1.911 177.574 175.800 -0.228 0.000 1.113 85 F CA 1.850 59.664 58.000 -0.309 0.000 1.218 85 F CB -0.691 37.971 39.000 -0.564 0.000 0.984 85 F HN -0.083 nan 8.300 nan 0.000 0.472 86 L N -0.054 121.098 121.223 -0.118 0.000 2.046 86 L HA -0.199 4.154 4.340 0.022 0.000 0.208 86 L C 2.559 179.333 176.870 -0.160 0.000 1.077 86 L CA 1.921 56.701 54.840 -0.101 0.000 0.747 86 L CB -1.106 41.005 42.059 0.087 0.000 0.896 86 L HN 0.382 nan 8.230 nan 0.000 0.432 87 T N -5.146 109.291 114.554 -0.194 0.000 3.014 87 T HA -0.053 4.310 4.350 0.022 0.000 0.263 87 T C 1.571 176.079 174.700 -0.320 0.000 1.078 87 T CA 1.045 63.019 62.100 -0.210 0.000 1.135 87 T CB -0.235 68.541 68.868 -0.153 0.000 0.895 87 T HN 0.461 nan 8.240 nan 0.000 0.480 88 T N -0.016 114.248 114.554 -0.484 0.000 3.499 88 T HA 0.335 4.698 4.350 0.022 0.000 0.227 88 T C 1.876 176.334 174.700 -0.404 0.000 0.946 88 T CA 0.210 62.008 62.100 -0.503 0.000 1.368 88 T CB -0.809 67.567 68.868 -0.820 0.000 1.227 88 T HN 0.225 nan 8.240 nan 0.000 0.398 89 I N -0.114 120.196 120.570 -0.434 0.000 2.179 89 I HA -0.024 4.159 4.170 0.022 0.000 0.242 89 I C 2.244 178.131 176.117 -0.384 0.000 1.088 89 I CA 1.700 62.800 61.300 -0.334 0.000 1.357 89 I CB -0.264 37.604 38.000 -0.219 0.000 1.051 89 I HN 0.268 nan 8.210 nan 0.000 0.409 90 F N 1.732 121.184 119.950 -0.829 0.000 2.206 90 F HA -0.017 4.523 4.527 0.022 0.000 0.298 90 F C 2.350 177.908 175.800 -0.403 0.000 1.090 90 F CA 1.093 58.648 58.000 -0.742 0.000 1.323 90 F CB -0.732 37.616 39.000 -1.087 0.000 1.028 90 F HN 0.135 nan 8.300 nan 0.000 0.492 91 A N 0.152 122.706 122.820 -0.442 0.000 1.883 91 A HA -0.227 4.107 4.320 0.022 0.000 0.217 91 A C 2.087 179.446 177.584 -0.376 0.000 1.186 91 A CA 2.163 53.959 52.037 -0.402 0.000 0.624 91 A CB -1.049 17.795 19.000 -0.260 0.000 0.822 91 A HN 0.413 nan 8.150 nan 0.000 0.444 92 D N -0.060 120.156 120.400 -0.307 0.000 2.097 92 D HA -0.119 4.534 4.640 0.022 0.000 0.195 92 D C 1.906 178.067 176.300 -0.232 0.000 0.989 92 D CA 1.092 54.954 54.000 -0.230 0.000 0.827 92 D CB -0.321 40.369 40.800 -0.183 0.000 0.966 92 D HN 0.302 nan 8.370 nan 0.000 0.456 93 I N 0.995 121.402 120.570 -0.271 0.000 2.286 93 I HA -0.210 3.973 4.170 0.022 0.000 0.248 93 I C 1.768 177.734 176.117 -0.252 0.000 1.115 93 I CA 1.083 62.261 61.300 -0.202 0.000 1.392 93 I CB -1.053 36.871 38.000 -0.127 0.000 1.065 93 I HN -0.043 nan 8.210 nan 0.000 0.418 94 N N 0.500 118.870 118.700 -0.550 0.000 2.398 94 N HA -0.038 4.715 4.740 0.022 0.000 0.188 94 N C 0.612 175.916 175.510 -0.343 0.000 1.122 94 N CA 0.062 52.770 53.050 -0.569 0.000 0.866 94 N CB 0.196 37.998 38.487 -1.142 0.000 0.970 94 N HN 0.322 nan 8.380 nan 0.000 0.462 95 S N -0.610 114.928 115.700 -0.270 0.000 2.576 95 S HA -0.026 4.458 4.470 0.022 0.000 0.272 95 S C 1.271 175.771 174.600 -0.167 0.000 1.352 95 S CA -0.473 57.611 58.200 -0.193 0.000 1.021 95 S CB 1.233 64.341 63.200 -0.153 0.000 0.887 95 S HN 0.214 nan 8.310 nan 0.000 0.542 96 Q N 1.126 120.827 119.800 -0.164 0.000 2.096 96 Q HA -0.191 4.162 4.340 0.022 0.000 0.204 96 Q C 1.567 177.479 176.000 -0.147 0.000 0.982 96 Q CA 2.500 58.187 55.803 -0.194 0.000 0.850 96 Q CB -0.897 27.745 28.738 -0.159 0.000 0.901 96 Q HN 0.985 nan 8.270 nan 0.000 0.422 97 D N -1.097 119.252 120.400 -0.085 0.000 2.149 97 D HA -0.210 4.443 4.640 0.022 0.000 0.194 97 D C 1.785 178.097 176.300 0.021 0.000 1.001 97 D CA 1.794 55.776 54.000 -0.030 0.000 0.849 97 D CB -0.537 40.245 40.800 -0.030 0.000 0.939 97 D HN 0.289 nan 8.370 nan 0.000 0.449 98 S N -1.208 114.504 115.700 0.021 0.000 2.368 98 S HA -0.107 4.376 4.470 0.022 0.000 0.225 98 S C 2.118 176.828 174.600 0.182 0.000 1.030 98 S CA 1.047 59.341 58.200 0.157 0.000 0.999 98 S CB -0.461 62.818 63.200 0.133 0.000 0.844 98 S HN 0.390 nan 8.310 nan 0.000 0.459 99 L N 1.201 122.401 121.223 -0.038 0.000 2.042 99 L HA -0.127 4.226 4.340 0.022 0.000 0.210 99 L C 2.427 179.335 176.870 0.062 0.000 1.076 99 L CA 1.544 56.285 54.840 -0.166 0.000 0.749 99 L CB -0.725 40.928 42.059 -0.676 0.000 0.893 99 L HN 0.298 nan 8.230 nan 0.000 0.432 100 D N -0.114 120.316 120.400 0.051 0.000 2.117 100 D HA -0.152 4.502 4.640 0.022 0.000 0.197 100 D C 2.345 178.773 176.300 0.214 0.000 0.987 100 D CA 1.043 55.163 54.000 0.199 0.000 0.829 100 D CB -0.151 40.715 40.800 0.111 0.000 0.961 100 D HN 0.241 nan 8.370 nan 0.000 0.460 101 R N -0.321 120.308 120.500 0.216 0.000 2.083 101 R HA -0.136 4.217 4.340 0.022 0.000 0.237 101 R C 2.337 178.810 176.300 0.288 0.000 1.137 101 R CA 0.790 57.041 56.100 0.251 0.000 0.951 101 R CB -0.522 29.956 30.300 0.297 0.000 0.851 101 R HN 0.171 nan 8.270 nan 0.000 0.434 102 F N 1.860 121.887 119.950 0.129 0.000 2.095 102 F HA -0.274 4.266 4.527 0.022 0.000 0.298 102 F C 2.453 178.327 175.800 0.124 0.000 1.104 102 F CA 1.825 59.776 58.000 -0.082 0.000 1.232 102 F CB -0.107 38.556 39.000 -0.561 0.000 0.987 102 F HN -0.141 nan 8.300 nan 0.000 0.475 103 K N 0.495 121.108 120.400 0.355 0.000 2.097 103 K HA -0.197 4.136 4.320 0.022 0.000 0.206 103 K C 2.421 179.064 176.600 0.072 0.000 1.049 103 K CA 1.833 58.258 56.287 0.231 0.000 0.933 103 K CB -0.249 32.326 32.500 0.126 0.000 0.717 103 K HN 0.267 nan 8.250 nan 0.000 0.442 104 K N 1.018 121.470 120.400 0.087 0.000 1.985 104 K HA -0.122 4.211 4.320 0.022 0.000 0.210 104 K C 0.758 177.382 176.600 0.040 0.000 1.047 104 K CA 1.926 58.243 56.287 0.050 0.000 0.932 104 K CB -0.702 31.839 32.500 0.068 0.000 0.716 104 K HN 0.542 nan 8.250 nan 0.000 0.439 105 N N -0.859 117.857 118.700 0.027 0.000 2.655 105 N HA 0.216 4.969 4.740 0.022 0.000 0.277 105 N C -2.763 172.696 175.510 -0.085 0.000 1.177 105 N CA -1.430 51.609 53.050 -0.018 0.000 0.882 105 N CB 2.194 40.692 38.487 0.018 0.000 1.481 105 N HN -0.146 nan 8.380 nan 0.000 0.547 106 P HA -0.160 nan 4.420 nan 0.000 0.221 106 P C 0.970 178.272 177.300 0.004 0.000 1.145 106 P CA 1.024 63.827 63.100 -0.495 0.000 0.795 106 P CB 0.303 31.466 31.700 -0.895 0.000 0.775 107 K N 0.291 120.694 120.400 0.005 0.000 2.057 107 K HA -0.157 4.177 4.320 0.022 0.000 0.206 107 K C 2.306 178.975 176.600 0.114 0.000 1.050 107 K CA 1.753 58.083 56.287 0.072 0.000 0.935 107 K CB -0.308 32.210 32.500 0.030 0.000 0.715 107 K HN 0.013 nan 8.250 nan 0.000 0.439 108 E N 0.356 120.621 120.200 0.109 0.000 2.106 108 E HA -0.219 4.144 4.350 0.022 0.000 0.192 108 E C 1.453 178.158 176.600 0.175 0.000 0.984 108 E CA 1.388 57.857 56.400 0.114 0.000 0.806 108 E CB -1.187 28.570 29.700 0.096 0.000 0.750 108 E HN 0.664 nan 8.360 nan 0.000 0.458 109 W N 0.527 121.859 121.300 0.055 0.000 2.358 109 W HA -0.068 4.606 4.660 0.023 0.000 0.303 109 W C 2.039 178.634 176.519 0.126 0.000 1.208 109 W CA 1.808 59.225 57.345 0.120 0.000 1.274 109 W CB -0.177 29.425 29.460 0.237 0.000 1.138 109 W HN 0.243 nan 8.180 nan 0.000 0.515 110 L N 0.568 122.009 121.223 0.362 0.000 2.017 110 L HA -0.275 4.078 4.340 0.022 0.000 0.208 110 L C 2.209 179.065 176.870 -0.024 0.000 1.073 110 L CA 2.093 57.018 54.840 0.142 0.000 0.745 110 L CB -1.165 41.046 42.059 0.254 0.000 0.894 110 L HN 0.039 nan 8.230 nan 0.000 0.432 111 N N -0.835 117.878 118.700 0.021 0.000 2.061 111 N HA -0.205 4.548 4.740 0.022 0.000 0.193 111 N C 1.746 177.223 175.510 -0.055 0.000 1.030 111 N CA 1.521 54.566 53.050 -0.008 0.000 0.856 111 N CB -0.147 38.349 38.487 0.015 0.000 1.023 111 N HN 0.023 nan 8.380 nan 0.000 0.424 112 V N 0.517 120.380 119.914 -0.085 0.000 2.307 112 V HA -0.164 3.969 4.120 0.022 0.000 0.245 112 V C 2.110 178.093 176.094 -0.185 0.000 1.045 112 V CA 1.243 63.473 62.300 -0.117 0.000 1.024 112 V CB -0.523 31.241 31.823 -0.097 0.000 0.651 112 V HN 0.320 nan 8.190 nan 0.000 0.449 113 L N -0.291 120.728 121.223 -0.341 0.000 2.027 113 L HA -0.112 4.241 4.340 0.022 0.000 0.206 113 L C 2.225 178.996 176.870 -0.165 0.000 1.074 113 L CA 1.953 56.581 54.840 -0.353 0.000 0.745 113 L CB -0.530 41.119 42.059 -0.683 0.000 0.898 113 L HN 0.147 nan 8.230 nan 0.000 0.433 114 I N 0.148 120.639 120.570 -0.131 0.000 2.226 114 I HA -0.258 3.925 4.170 0.022 0.000 0.245 114 I C 2.058 178.157 176.117 -0.031 0.000 1.100 114 I CA 1.165 62.434 61.300 -0.051 0.000 1.374 114 I CB -1.192 36.791 38.000 -0.029 0.000 1.057 114 I HN 0.419 nan 8.210 nan 0.000 0.413 115 N N 0.936 119.612 118.700 -0.039 0.000 2.166 115 N HA -0.189 4.564 4.740 0.022 0.000 0.186 115 N C 1.846 177.346 175.510 -0.017 0.000 1.019 115 N CA 1.105 54.143 53.050 -0.020 0.000 0.856 115 N CB -0.280 38.196 38.487 -0.018 0.000 0.993 115 N HN 0.495 nan 8.380 nan 0.000 0.426 116 Q N -0.133 119.645 119.800 -0.036 0.000 2.084 116 Q HA -0.036 4.317 4.340 0.022 0.000 0.202 116 Q C 1.639 177.644 176.000 0.008 0.000 0.978 116 Q CA 0.776 56.564 55.803 -0.025 0.000 0.844 116 Q CB -0.004 28.701 28.738 -0.055 0.000 0.898 116 Q HN 0.159 nan 8.270 nan 0.000 0.426 117 L N 0.178 121.411 121.223 0.016 0.000 2.093 117 L HA -0.141 4.213 4.340 0.022 0.000 0.208 117 L C 2.017 178.910 176.870 0.039 0.000 1.085 117 L CA 1.571 56.441 54.840 0.051 0.000 0.755 117 L CB -0.738 41.363 42.059 0.069 0.000 0.904 117 L HN 0.257 nan 8.230 nan 0.000 0.435 118 L N -1.051 120.187 121.223 0.025 0.000 2.201 118 L HA -0.095 4.258 4.340 0.022 0.000 0.212 118 L C 1.964 178.846 176.870 0.021 0.000 1.105 118 L CA 0.895 55.749 54.840 0.023 0.000 0.775 118 L CB -0.492 41.579 42.059 0.020 0.000 0.913 118 L HN 0.234 nan 8.230 nan 0.000 0.440 119 A N -0.123 122.711 122.820 0.025 0.000 2.415 119 A HA 0.498 4.831 4.320 0.022 0.000 0.248 119 A C 1.033 178.646 177.584 0.049 0.000 1.299 119 A CA -0.022 52.032 52.037 0.030 0.000 0.899 119 A CB -0.386 18.628 19.000 0.024 0.000 0.997 119 A HN 0.196 nan 8.150 nan 0.000 0.506 120 A N 0.483 123.336 122.820 0.055 0.000 2.540 120 A HA 0.308 4.642 4.320 0.022 0.000 0.239 120 A C 0.438 178.087 177.584 0.109 0.000 1.061 120 A CA -0.036 52.057 52.037 0.092 0.000 0.758 120 A CB -0.049 19.000 19.000 0.082 0.000 0.991 120 A HN 0.616 nan 8.150 nan 0.000 0.502 121 E N 1.331 121.626 120.200 0.159 0.000 2.390 121 E HA 0.093 4.456 4.350 0.022 0.000 0.261 121 E C -0.380 176.313 176.600 0.156 0.000 1.076 121 E CA -0.081 56.397 56.400 0.129 0.000 0.905 121 E CB 0.265 30.049 29.700 0.140 0.000 0.984 121 E HN 0.717 nan 8.360 nan 0.000 0.427 122 D N 1.914 122.385 120.400 0.118 0.000 2.772 122 D HA -0.181 4.472 4.640 0.022 0.000 0.233 122 D C 0.422 176.876 176.300 0.257 0.000 1.143 122 D CA 0.905 55.022 54.000 0.196 0.000 0.700 122 D CB -0.437 40.527 40.800 0.273 0.000 1.076 122 D HN 0.533 nan 8.370 nan 0.000 0.430 123 K N -0.207 120.286 120.400 0.155 0.000 2.097 123 K HA -0.108 4.226 4.320 0.022 0.000 0.206 123 K C 2.244 178.910 176.600 0.110 0.000 1.049 123 K CA 0.701 57.055 56.287 0.113 0.000 0.933 123 K CB 0.364 32.863 32.500 -0.001 0.000 0.717 123 K HN 0.314 nan 8.250 nan 0.000 0.442 124 I N 0.468 121.097 120.570 0.098 0.000 2.179 124 I HA -0.240 3.943 4.170 0.022 0.000 0.242 124 I C 2.269 178.480 176.117 0.156 0.000 1.088 124 I CA 1.345 62.700 61.300 0.092 0.000 1.357 124 I CB -0.752 37.297 38.000 0.081 0.000 1.051 124 I HN 0.072 nan 8.210 nan 0.000 0.409 125 F N 1.513 121.492 119.950 0.049 0.000 2.186 125 F HA -0.232 4.302 4.527 0.011 0.000 0.299 125 F C 2.727 178.508 175.800 -0.033 0.000 1.090 125 F CA 1.861 59.873 58.000 0.021 0.000 1.307 125 F CB -0.713 38.303 39.000 0.026 0.000 1.019 125 F HN 0.169 nan 8.300 nan 0.000 0.489 126 H N -0.023 118.941 119.070 -0.177 0.000 2.352 126 H HA -0.121 4.448 4.556 0.022 0.000 0.299 126 H C 2.211 177.399 175.328 -0.233 0.000 1.097 126 H CA 1.845 57.705 56.048 -0.314 0.000 1.311 126 H CB -0.335 29.409 29.762 -0.030 0.000 1.377 126 H HN 0.250 nan 8.280 nan 0.000 0.504 127 A N 0.309 123.129 122.820 -0.000 0.000 1.933 127 A HA -0.203 4.130 4.320 0.022 0.000 0.218 127 A C 2.250 179.759 177.584 -0.125 0.000 1.175 127 A CA 1.594 53.668 52.037 0.062 0.000 0.628 127 A CB -0.331 18.811 19.000 0.237 0.000 0.814 127 A HN 0.491 nan 8.150 nan 0.000 0.444 128 Q N -0.011 119.654 119.800 -0.225 0.000 2.124 128 Q HA -0.103 4.250 4.340 0.022 0.000 0.202 128 Q C 2.097 177.810 176.000 -0.479 0.000 0.977 128 Q CA 1.431 57.058 55.803 -0.293 0.000 0.850 128 Q CB -0.600 27.995 28.738 -0.237 0.000 0.901 128 Q HN 0.804 nan 8.270 nan 0.000 0.429 129 I N 0.807 120.933 120.570 -0.740 0.000 2.226 129 I HA -0.204 3.979 4.170 0.022 0.000 0.245 129 I C 1.181 177.001 176.117 -0.495 0.000 1.100 129 I CA 0.651 61.517 61.300 -0.723 0.000 1.374 129 I CB -0.321 37.123 38.000 -0.926 0.000 1.057 129 I HN 0.208 nan 8.210 nan 0.000 0.413 133 A N -0.034 122.696 122.820 -0.149 0.000 2.070 133 A HA -0.158 4.175 4.320 0.022 0.000 0.220 133 A C 1.641 179.094 177.584 -0.219 0.000 1.159 133 A CA 1.585 53.486 52.037 -0.228 0.000 0.656 133 A CB -0.627 18.174 19.000 -0.331 0.000 0.800 133 A HN 0.511 nan 8.150 nan 0.000 0.453 134 Y N -1.132 119.129 120.300 -0.066 0.000 2.509 134 Y HA 0.122 4.685 4.550 0.021 0.000 0.293 134 Y C 2.414 178.302 175.900 -0.020 0.000 1.133 134 Y CA 0.939 59.016 58.100 -0.040 0.000 1.283 134 Y CB 0.044 38.485 38.460 -0.031 0.000 1.001 134 Y HN 0.354 nan 8.280 nan 0.000 0.555 135 A N -1.254 121.655 122.820 0.148 0.000 2.226 135 A HA 0.310 4.643 4.320 0.022 0.000 0.207 135 A C 0.261 177.890 177.584 0.074 0.000 1.293 135 A CA 0.127 52.242 52.037 0.129 0.000 0.968 135 A CB 0.610 19.761 19.000 0.251 0.000 1.044 135 A HN 0.074 nan 8.150 nan 0.000 0.493 136 I N 0.648 121.224 120.570 0.010 0.000 2.420 136 I HA 0.302 4.485 4.170 0.022 0.000 0.282 136 I C -2.251 173.822 176.117 -0.074 0.000 1.019 136 I CA -2.060 59.218 61.300 -0.038 0.000 1.130 136 I CB 1.205 39.133 38.000 -0.119 0.000 1.262 136 I HN -0.103 nan 8.210 nan 0.000 0.454 137 P HA -0.207 nan 4.420 nan 0.000 0.216 137 P C 1.564 178.812 177.300 -0.087 0.000 1.150 137 P CA 1.292 64.352 63.100 -0.066 0.000 0.843 137 P CB 0.369 32.044 31.700 -0.042 0.000 0.787 138 Q N -0.651 119.099 119.800 -0.083 0.000 2.119 138 Q HA -0.144 4.209 4.340 0.022 0.000 0.201 138 Q C 1.959 177.878 176.000 -0.135 0.000 0.972 138 Q CA 1.624 57.373 55.803 -0.090 0.000 0.847 138 Q CB -0.515 28.183 28.738 -0.067 0.000 0.903 138 Q HN 0.115 nan 8.270 nan 0.000 0.433 139 A N 1.168 123.886 122.820 -0.171 0.000 1.898 139 A HA -0.193 4.141 4.320 0.022 0.000 0.216 139 A C 1.988 179.428 177.584 -0.240 0.000 1.181 139 A CA 1.665 53.562 52.037 -0.233 0.000 0.620 139 A CB -0.488 18.342 19.000 -0.283 0.000 0.819 139 A HN 0.393 nan 8.150 nan 0.000 0.442 140 K N 0.301 120.577 120.400 -0.206 0.000 2.026 140 K HA -0.022 4.311 4.320 0.022 0.000 0.208 140 K C 1.973 178.461 176.600 -0.187 0.000 1.048 140 K CA 1.802 57.963 56.287 -0.209 0.000 0.929 140 K CB -0.510 31.881 32.500 -0.181 0.000 0.713 140 K HN 0.269 nan 8.250 nan 0.000 0.439 141 A N 0.945 123.671 122.820 -0.155 0.000 1.902 141 A HA -0.113 4.221 4.320 0.022 0.000 0.217 141 A C 2.161 179.638 177.584 -0.179 0.000 1.181 141 A CA 1.613 53.568 52.037 -0.136 0.000 0.623 141 A CB -0.834 18.107 19.000 -0.098 0.000 0.818 141 A HN 0.406 nan 8.150 nan 0.000 0.443 142 L N -0.081 121.009 121.223 -0.222 0.000 1.989 142 L HA -0.138 4.215 4.340 0.022 0.000 0.211 142 L C 2.343 178.894 176.870 -0.531 0.000 1.071 142 L CA 1.831 56.465 54.840 -0.344 0.000 0.749 142 L CB -0.519 41.351 42.059 -0.314 0.000 0.890 142 L HN 0.418 nan 8.230 nan 0.000 0.431 143 L N -0.779 120.199 121.223 -0.409 0.000 2.083 143 L HA -0.168 4.186 4.340 0.022 0.000 0.209 143 L C 2.614 179.357 176.870 -0.213 0.000 1.083 143 L CA 1.110 55.749 54.840 -0.336 0.000 0.752 143 L CB -0.759 41.150 42.059 -0.249 0.000 0.899 143 L HN 0.364 nan 8.230 nan 0.000 0.433 144 E N 0.293 120.383 120.200 -0.182 0.000 2.072 144 E HA -0.213 4.151 4.350 0.022 0.000 0.191 144 E C 1.987 178.527 176.600 -0.101 0.000 0.985 144 E CA 1.041 57.373 56.400 -0.113 0.000 0.801 144 E CB -0.080 29.558 29.700 -0.104 0.000 0.750 144 E HN 0.582 nan 8.360 nan 0.000 0.452 145 E N 0.140 120.261 120.200 -0.132 0.000 2.085 145 E HA -0.185 4.179 4.350 0.022 0.000 0.194 145 E C 2.061 178.622 176.600 -0.065 0.000 0.994 145 E CA 0.997 57.344 56.400 -0.089 0.000 0.801 145 E CB -0.229 29.426 29.700 -0.075 0.000 0.743 145 E HN 0.525 nan 8.360 nan 0.000 0.453 146 H N 0.004 118.891 119.070 -0.305 0.000 2.357 146 H HA -0.034 4.535 4.556 0.022 0.000 0.301 146 H C 2.018 177.186 175.328 -0.268 0.000 1.082 146 H CA 0.572 56.301 56.048 -0.532 0.000 1.342 146 H CB 0.169 29.369 29.762 -0.936 0.000 1.389 146 H HN 0.083 nan 8.280 nan 0.000 0.511 147 N N 0.727 119.420 118.700 -0.013 0.000 2.142 147 N HA -0.128 4.626 4.740 0.022 0.000 0.186 147 N C 1.571 177.043 175.510 -0.064 0.000 1.023 147 N CA 0.746 53.815 53.050 0.032 0.000 0.852 147 N CB -0.321 38.243 38.487 0.128 0.000 0.998 147 N HN 0.374 nan 8.380 nan 0.000 0.424 148 N N 1.429 120.098 118.700 -0.052 0.000 2.166 148 N HA -0.073 4.680 4.740 0.022 0.000 0.186 148 N C 1.300 176.767 175.510 -0.072 0.000 1.019 148 N CA 0.576 53.594 53.050 -0.053 0.000 0.856 148 N CB -0.497 37.966 38.487 -0.039 0.000 0.993 148 N HN 0.268 nan 8.380 nan 0.000 0.426 149 N N 1.165 119.794 118.700 -0.118 0.000 2.036 149 N HA -0.093 4.660 4.740 0.022 0.000 0.195 149 N C 1.900 177.378 175.510 -0.053 0.000 1.037 149 N CA 0.741 53.681 53.050 -0.183 0.000 0.855 149 N CB -0.486 37.660 38.487 -0.569 0.000 1.033 149 N HN 0.261 nan 8.380 nan 0.000 0.423 150 L N 0.976 122.102 121.223 -0.162 0.000 2.093 150 L HA -0.123 4.230 4.340 0.022 0.000 0.208 150 L C 2.247 178.884 176.870 -0.389 0.000 1.085 150 L CA 1.115 55.763 54.840 -0.320 0.000 0.755 150 L CB -0.237 41.318 42.059 -0.840 0.000 0.904 150 L HN 0.126 nan 8.230 nan 0.000 0.435 151 K N -0.113 120.086 120.400 -0.334 0.000 2.057 151 K HA -0.200 4.133 4.320 0.022 0.000 0.207 151 K C 1.900 178.513 176.600 0.022 0.000 1.049 151 K CA 1.693 57.922 56.287 -0.097 0.000 0.931 151 K CB -0.187 32.299 32.500 -0.023 0.000 0.714 151 K HN 0.174 nan 8.250 nan 0.000 0.440 152 N N 0.952 119.681 118.700 0.047 0.000 2.142 152 N HA -0.140 4.613 4.740 0.022 0.000 0.186 152 N C 1.643 177.241 175.510 0.145 0.000 1.023 152 N CA 0.627 53.763 53.050 0.142 0.000 0.852 152 N CB -0.081 38.485 38.487 0.132 0.000 0.998 152 N HN 0.052 nan 8.380 nan 0.000 0.424 153 L N 0.604 121.905 121.223 0.130 0.000 2.046 153 L HA -0.132 4.221 4.340 0.022 0.000 0.208 153 L C 1.399 178.277 176.870 0.014 0.000 1.077 153 L CA 1.898 56.791 54.840 0.088 0.000 0.747 153 L CB -1.583 40.567 42.059 0.151 0.000 0.896 153 L HN 0.241 nan 8.230 nan 0.000 0.432 154 T N -0.392 114.194 114.554 0.054 0.000 2.720 154 T HA -0.261 4.103 4.350 0.022 0.000 0.268 154 T C 1.682 176.300 174.700 -0.137 0.000 1.037 154 T CA 1.877 63.960 62.100 -0.028 0.000 1.144 154 T CB -0.513 68.431 68.868 0.128 0.000 0.864 154 T HN 0.499 nan 8.240 nan 0.000 0.444 155 Y N 2.100 122.321 120.300 -0.130 0.000 2.181 155 Y HA -0.066 4.497 4.550 0.022 0.000 0.288 155 Y C 2.150 177.981 175.900 -0.115 0.000 1.146 155 Y CA 1.097 59.137 58.100 -0.099 0.000 1.164 155 Y CB -0.386 38.062 38.460 -0.020 0.000 0.982 155 Y HN 0.088 nan 8.280 nan 0.000 0.515 156 K N -0.967 119.315 120.400 -0.197 0.000 2.147 156 K HA -0.178 4.155 4.320 0.022 0.000 0.205 156 K C 2.302 178.739 176.600 -0.273 0.000 1.049 156 K CA 1.379 57.505 56.287 -0.269 0.000 0.936 156 K CB -0.490 31.914 32.500 -0.160 0.000 0.722 156 K HN 0.330 nan 8.250 nan 0.000 0.446 157 C N 0.745 119.788 119.300 -0.428 0.000 2.432 157 C HA -0.069 4.405 4.460 0.022 0.000 0.277 157 C C 2.461 177.029 174.990 -0.703 0.000 1.249 157 C CA 0.570 59.136 59.018 -0.754 0.000 1.725 157 C CB -0.767 26.044 27.740 -1.548 0.000 2.028 157 C HN 0.423 nan 8.230 nan 0.000 0.477 158 L N 0.278 121.085 121.223 -0.693 0.000 2.042 158 L HA -0.184 4.169 4.340 0.022 0.000 0.210 158 L C 2.504 179.294 176.870 -0.134 0.000 1.076 158 L CA 1.432 55.985 54.840 -0.479 0.000 0.749 158 L CB -0.636 41.023 42.059 -0.667 0.000 0.893 158 L HN 0.387 nan 8.230 nan 0.000 0.432 159 L N -1.771 119.416 121.223 -0.059 0.000 2.046 159 L HA -0.258 4.095 4.340 0.022 0.000 0.208 159 L C 2.631 179.562 176.870 0.101 0.000 1.077 159 L CA 1.258 56.135 54.840 0.063 0.000 0.747 159 L CB -0.654 41.312 42.059 -0.155 0.000 0.896 159 L HN 0.206 nan 8.230 nan 0.000 0.432 160 Y N -0.506 119.763 120.300 -0.052 0.000 2.200 160 Y HA -0.329 4.235 4.550 0.022 0.000 0.290 160 Y C 2.600 178.543 175.900 0.072 0.000 1.137 160 Y CA 1.332 59.425 58.100 -0.012 0.000 1.163 160 Y CB -0.513 37.918 38.460 -0.048 0.000 0.988 160 Y HN 0.096 nan 8.280 nan 0.000 0.518 161 Y N -0.597 119.716 120.300 0.023 0.000 2.165 161 Y HA -0.251 4.312 4.550 0.022 0.000 0.286 161 Y C 2.668 178.533 175.900 -0.057 0.000 1.155 161 Y CA 2.161 60.262 58.100 0.002 0.000 1.164 161 Y CB -0.448 38.113 38.460 0.169 0.000 0.978 161 Y HN 0.137 nan 8.280 nan 0.000 0.513 162 S N -0.669 115.152 115.700 0.202 0.000 2.556 162 S HA 0.049 4.532 4.470 0.022 0.000 0.216 162 S C -0.406 174.219 174.600 0.040 0.000 0.970 162 S CA 0.528 58.841 58.200 0.188 0.000 0.912 162 S CB -0.402 63.040 63.200 0.405 0.000 0.790 162 S HN 0.596 nan 8.310 nan 0.000 0.504 163 D N 1.883 122.253 120.400 -0.050 0.000 2.697 163 D HA -0.142 4.512 4.640 0.022 0.000 0.235 163 D C -0.204 176.097 176.300 0.001 0.000 1.167 163 D CA 0.979 54.941 54.000 -0.065 0.000 0.656 163 D CB -1.348 39.386 40.800 -0.110 0.000 1.025 163 D HN 0.561 nan 8.370 nan 0.000 0.419 164 Q N -1.000 118.824 119.800 0.040 0.000 2.301 164 Q HA 0.722 5.075 4.340 0.022 0.000 0.267 164 Q C 0.955 176.961 176.000 0.011 0.000 1.035 164 Q CA -0.365 55.459 55.803 0.035 0.000 0.856 164 Q CB 1.746 30.522 28.738 0.063 0.000 1.337 164 Q HN 0.150 nan 8.270 nan 0.000 0.450 165 A N 0.965 123.786 122.820 0.002 0.000 1.984 165 A HA 0.481 4.815 4.320 0.022 0.000 0.214 165 A C 0.428 178.006 177.584 -0.010 0.000 1.173 165 A CA 1.163 53.195 52.037 -0.008 0.000 0.673 165 A CB 0.319 19.321 19.000 0.003 0.000 0.830 165 A HN 0.636 nan 8.150 nan 0.000 0.453 166 A N -0.759 122.073 122.820 0.020 0.000 2.574 166 A HA 0.621 4.954 4.320 0.022 0.000 0.297 166 A C -1.380 176.254 177.584 0.083 0.000 1.062 166 A CA -0.516 51.578 52.037 0.095 0.000 0.686 166 A CB 1.036 20.094 19.000 0.096 0.000 1.285 166 A HN 0.177 nan 8.150 nan 0.000 0.403 167 N N 1.927 120.741 118.700 0.190 0.000 2.812 167 N HA 0.310 5.064 4.740 0.022 0.000 0.262 167 N C -2.769 172.767 175.510 0.043 0.000 1.241 167 N CA -1.069 51.976 53.050 -0.008 0.000 0.854 167 N CB 2.176 40.474 38.487 -0.315 0.000 1.506 167 N HN 0.096 nan 8.380 nan 0.000 0.576 168 P HA -0.100 nan 4.420 nan 0.000 0.220 168 P C 1.380 178.628 177.300 -0.086 0.000 1.148 168 P CA 1.199 64.258 63.100 -0.068 0.000 0.803 168 P CB 0.368 32.032 31.700 -0.060 0.000 0.782 169 S N -1.689 113.951 115.700 -0.100 0.000 2.387 169 S HA -0.122 4.362 4.470 0.022 0.000 0.226 169 S C 1.786 176.416 174.600 0.050 0.000 1.026 169 S CA 0.891 59.043 58.200 -0.080 0.000 0.972 169 S CB -1.428 61.708 63.200 -0.107 0.000 0.814 169 S HN -0.090 nan 8.310 nan 0.000 0.477 170 F N 2.929 122.867 119.950 -0.020 0.000 2.259 170 F HA 0.204 4.745 4.527 0.022 0.000 0.298 170 F C 2.948 178.721 175.800 -0.045 0.000 1.088 170 F CA 0.329 58.350 58.000 0.035 0.000 1.358 170 F CB -1.342 37.791 39.000 0.222 0.000 1.040 170 F HN 0.466 nan 8.300 nan 0.000 0.505 171 K N 0.209 120.546 120.400 -0.105 0.000 2.026 171 K HA -0.147 4.186 4.320 0.022 0.000 0.208 171 K C 2.079 178.528 176.600 -0.252 0.000 1.048 171 K CA 2.007 57.956 56.287 -0.564 0.000 0.929 171 K CB -1.728 30.322 32.500 -0.749 0.000 0.713 171 K HN 0.296 nan 8.250 nan 0.000 0.439 172 T N 1.157 115.613 114.554 -0.163 0.000 2.684 172 T HA -0.134 4.229 4.350 0.022 0.000 0.267 172 T C 1.947 176.565 174.700 -0.136 0.000 1.036 172 T CA 1.401 63.422 62.100 -0.132 0.000 1.148 172 T CB -0.348 68.451 68.868 -0.115 0.000 0.863 172 T HN 0.308 nan 8.240 nan 0.000 0.436 173 L N 2.030 123.172 121.223 -0.136 0.000 2.042 173 L HA -0.121 4.232 4.340 0.022 0.000 0.210 173 L C 2.615 179.420 176.870 -0.108 0.000 1.076 173 L CA 2.265 56.999 54.840 -0.177 0.000 0.749 173 L CB -1.030 40.909 42.059 -0.201 0.000 0.893 173 L HN 0.383 nan 8.230 nan 0.000 0.432 174 S N -1.307 114.362 115.700 -0.051 0.000 2.382 174 S HA -0.182 4.301 4.470 0.022 0.000 0.228 174 S C 1.996 176.613 174.600 0.029 0.000 1.027 174 S CA 1.294 59.499 58.200 0.008 0.000 0.991 174 S CB -0.843 62.385 63.200 0.048 0.000 0.823 174 S HN 0.335 nan 8.310 nan 0.000 0.469 175 L N 1.484 122.690 121.223 -0.029 0.000 1.994 175 L HA 0.006 4.359 4.340 0.022 0.000 0.208 175 L C 2.843 179.680 176.870 -0.055 0.000 1.071 175 L CA 1.282 56.116 54.840 -0.010 0.000 0.745 175 L CB -0.987 41.043 42.059 -0.048 0.000 0.892 175 L HN 0.219 nan 8.230 nan 0.000 0.431 176 V N -1.371 118.439 119.914 -0.174 0.000 2.295 176 V HA -0.276 3.858 4.120 0.022 0.000 0.246 176 V C 2.414 178.160 176.094 -0.580 0.000 1.049 176 V CA 1.576 63.622 62.300 -0.424 0.000 1.024 176 V CB -0.393 31.166 31.823 -0.440 0.000 0.648 176 V HN 0.230 nan 8.190 nan 0.000 0.447 177 V N -0.903 118.845 119.914 -0.276 0.000 2.295 177 V HA -0.259 3.874 4.120 0.022 0.000 0.246 177 V C 2.166 178.299 176.094 0.064 0.000 1.049 177 V CA 2.438 64.684 62.300 -0.090 0.000 1.024 177 V CB -0.672 31.191 31.823 0.067 0.000 0.648 177 V HN 0.560 nan 8.190 nan 0.000 0.447 178 F N 1.257 121.217 119.950 0.016 0.000 2.186 178 F HA -0.130 4.410 4.527 0.021 0.000 0.299 178 F C 2.133 177.991 175.800 0.097 0.000 1.090 178 F CA 1.582 59.636 58.000 0.090 0.000 1.307 178 F CB -0.334 38.727 39.000 0.100 0.000 1.019 178 F HN 0.229 nan 8.300 nan 0.000 0.489 179 D N -0.096 120.305 120.400 0.001 0.000 2.123 179 D HA -0.196 4.457 4.640 0.022 0.000 0.196 179 D C 2.285 178.664 176.300 0.132 0.000 0.992 179 D CA 1.312 55.323 54.000 0.018 0.000 0.833 179 D CB -0.473 40.363 40.800 0.060 0.000 0.954 179 D HN 0.216 nan 8.370 nan 0.000 0.455 180 F N 0.731 120.642 119.950 -0.064 0.000 2.163 180 F HA 0.032 4.572 4.527 0.022 0.000 0.297 180 F C 2.434 178.174 175.800 -0.100 0.000 1.094 180 F CA -0.077 57.894 58.000 -0.048 0.000 1.290 180 F CB -1.022 37.982 39.000 0.006 0.000 1.017 180 F HN -0.031 nan 8.300 nan 0.000 0.483 181 I N -0.706 119.882 120.570 0.030 0.000 2.163 181 I HA -0.331 3.852 4.170 0.022 0.000 0.243 181 I C 2.421 178.401 176.117 -0.228 0.000 1.085 181 I CA 1.419 62.650 61.300 -0.115 0.000 1.347 181 I CB -0.642 37.251 38.000 -0.177 0.000 1.044 181 I HN 0.002 nan 8.210 nan 0.000 0.408 182 S N 0.650 116.090 115.700 -0.433 0.000 2.368 182 S HA -0.157 4.326 4.470 0.022 0.000 0.225 182 S C 2.273 176.831 174.600 -0.071 0.000 1.030 182 S CA 1.293 59.317 58.200 -0.293 0.000 0.999 182 S CB -0.380 62.628 63.200 -0.320 0.000 0.844 182 S HN 0.547 nan 8.310 nan 0.000 0.459 183 A N 1.359 124.161 122.820 -0.030 0.000 1.908 183 A HA -0.102 4.232 4.320 0.022 0.000 0.218 183 A C 2.141 179.741 177.584 0.026 0.000 1.181 183 A CA 1.575 53.623 52.037 0.018 0.000 0.627 183 A CB -0.738 18.276 19.000 0.023 0.000 0.818 183 A HN 0.431 nan 8.150 nan 0.000 0.445 184 L N -0.185 121.043 121.223 0.008 0.000 2.056 184 L HA -0.087 4.266 4.340 0.022 0.000 0.207 184 L C 2.375 179.271 176.870 0.045 0.000 1.078 184 L CA 1.870 56.719 54.840 0.014 0.000 0.749 184 L CB -0.493 41.565 42.059 -0.001 0.000 0.901 184 L HN 0.143 nan 8.230 nan 0.000 0.433 185 V N 0.041 119.977 119.914 0.037 0.000 2.287 185 V HA -0.303 3.831 4.120 0.022 0.000 0.248 185 V C 2.281 178.457 176.094 0.137 0.000 1.053 185 V CA 2.035 64.374 62.300 0.065 0.000 1.027 185 V CB -0.841 31.009 31.823 0.044 0.000 0.646 185 V HN 0.460 nan 8.190 nan 0.000 0.447 186 D N -0.459 120.042 120.400 0.168 0.000 2.117 186 D HA -0.170 4.483 4.640 0.022 0.000 0.197 186 D C 2.170 178.669 176.300 0.331 0.000 0.987 186 D CA 1.390 55.565 54.000 0.292 0.000 0.829 186 D CB -0.212 40.682 40.800 0.157 0.000 0.961 186 D HN 0.501 nan 8.370 nan 0.000 0.460 187 E N 0.631 120.989 120.200 0.265 0.000 2.058 187 E HA -0.136 4.227 4.350 0.022 0.000 0.194 187 E C 2.100 178.948 176.600 0.413 0.000 0.997 187 E CA 0.970 57.591 56.400 0.369 0.000 0.801 187 E CB -0.380 29.435 29.700 0.192 0.000 0.746 187 E HN 0.272 nan 8.360 nan 0.000 0.450 188 L N -0.350 121.025 121.223 0.253 0.000 2.109 188 L HA -0.049 4.305 4.340 0.022 0.000 0.207 188 L C 2.442 179.420 176.870 0.180 0.000 1.086 188 L CA 0.637 55.612 54.840 0.225 0.000 0.760 188 L CB -0.237 41.890 42.059 0.114 0.000 0.910 188 L HN 0.194 nan 8.230 nan 0.000 0.437 189 L N -2.019 119.282 121.223 0.130 0.000 2.209 189 L HA -0.125 4.228 4.340 0.022 0.000 0.207 189 L C 1.823 178.596 176.870 -0.161 0.000 1.094 189 L CA 1.009 55.830 54.840 -0.033 0.000 0.790 189 L CB -0.157 41.834 42.059 -0.115 0.000 0.932 189 L HN 0.212 nan 8.230 nan 0.000 0.447 190 Y N -2.243 118.007 120.300 -0.084 0.000 2.449 190 Y HA 0.189 4.751 4.550 0.019 0.000 0.254 190 Y C 0.659 176.266 175.900 -0.488 0.000 1.140 190 Y CA -0.241 57.690 58.100 -0.281 0.000 1.272 190 Y CB 0.399 38.621 38.460 -0.398 0.000 1.114 190 Y HN 0.090 nan 8.280 nan 0.000 0.525 191 H N -0.213 118.912 119.070 0.091 0.000 2.622 191 H HA 0.440 5.010 4.556 0.024 0.000 0.363 191 H C -0.124 175.021 175.328 -0.304 0.000 1.151 191 H CA -0.444 55.541 56.048 -0.105 0.000 1.184 191 H CB 1.258 30.937 29.762 -0.138 0.000 1.643 191 H HN 0.152 nan 8.280 nan 0.000 0.531 192 E N 2.729 122.816 120.200 -0.188 0.000 2.316 192 E HA 0.267 4.631 4.350 0.022 0.000 0.275 192 E C -0.725 175.621 176.600 -0.423 0.000 1.029 192 E CA -0.337 55.946 56.400 -0.195 0.000 0.871 192 E CB 0.475 30.128 29.700 -0.077 0.000 1.022 192 E HN 0.542 nan 8.360 nan 0.000 0.418 193 H N 0.574 119.685 119.070 0.068 0.000 2.851 193 H HA 0.404 4.974 4.556 0.023 0.000 0.372 193 H C 0.335 175.689 175.328 0.043 0.000 1.158 193 H CA -0.153 55.928 56.048 0.054 0.000 1.159 193 H CB 1.704 31.501 29.762 0.058 0.000 1.757 193 H HN 0.761 nan 8.280 nan 0.000 0.546 194 T N -1.363 113.287 114.554 0.160 0.000 2.855 194 T HA 0.077 4.440 4.350 0.022 0.000 0.314 194 T C 1.603 176.366 174.700 0.105 0.000 1.077 194 T CA 0.381 62.540 62.100 0.099 0.000 1.095 194 T CB 0.603 69.514 68.868 0.072 0.000 0.987 194 T HN 0.773 nan 8.240 nan 0.000 0.546 195 Q N 0.518 120.361 119.800 0.072 0.000 2.096 195 Q HA -0.142 4.211 4.340 0.022 0.000 0.204 195 Q C 2.165 178.210 176.000 0.074 0.000 0.982 195 Q CA 2.440 58.282 55.803 0.066 0.000 0.850 195 Q CB -1.205 27.555 28.738 0.035 0.000 0.901 195 Q HN 0.984 nan 8.270 nan 0.000 0.422 196 E N 0.212 120.448 120.200 0.059 0.000 2.072 196 E HA -0.143 4.220 4.350 0.022 0.000 0.191 196 E C 1.964 178.618 176.600 0.089 0.000 0.985 196 E CA 1.587 58.028 56.400 0.067 0.000 0.801 196 E CB -0.160 29.564 29.700 0.040 0.000 0.750 196 E HN 0.664 nan 8.360 nan 0.000 0.452 197 E N 0.001 120.241 120.200 0.068 0.000 2.077 197 E HA -0.078 4.286 4.350 0.022 0.000 0.193 197 E C 1.836 178.415 176.600 -0.036 0.000 0.989 197 E CA 1.524 57.939 56.400 0.026 0.000 0.800 197 E CB -0.542 29.191 29.700 0.055 0.000 0.746 197 E HN 0.305 nan 8.360 nan 0.000 0.452 198 A N 0.406 123.238 122.820 0.019 0.000 1.933 198 A HA -0.233 4.100 4.320 0.022 0.000 0.218 198 A C 2.287 179.880 177.584 0.014 0.000 1.175 198 A CA 1.775 53.806 52.037 -0.011 0.000 0.628 198 A CB -1.012 18.046 19.000 0.096 0.000 0.814 198 A HN 0.566 nan 8.150 nan 0.000 0.444 199 H N -0.753 118.305 119.070 -0.019 0.000 2.353 199 H HA -0.108 4.461 4.556 0.022 0.000 0.300 199 H C 1.849 177.161 175.328 -0.027 0.000 1.090 199 H CA 1.777 57.816 56.048 -0.015 0.000 1.327 199 H CB 0.069 29.828 29.762 -0.004 0.000 1.383 199 H HN 0.409 nan 8.280 nan 0.000 0.508 200 Q N 0.525 120.303 119.800 -0.036 0.000 2.123 200 Q HA -0.057 4.297 4.340 0.022 0.000 0.199 200 Q C 2.728 178.650 176.000 -0.129 0.000 0.966 200 Q CA 0.707 56.455 55.803 -0.091 0.000 0.845 200 Q CB -0.104 28.624 28.738 -0.016 0.000 0.907 200 Q HN 0.574 nan 8.270 nan 0.000 0.439 201 I N 0.747 121.235 120.570 -0.137 0.000 2.163 201 I HA -0.282 3.901 4.170 0.022 0.000 0.240 201 I C 2.576 178.619 176.117 -0.123 0.000 1.081 201 I CA 1.173 62.384 61.300 -0.149 0.000 1.353 201 I CB -0.237 37.623 38.000 -0.234 0.000 1.054 201 I HN 0.159 nan 8.210 nan 0.000 0.407 202 K N 1.426 121.752 120.400 -0.124 0.000 2.009 202 K HA -0.284 4.049 4.320 0.022 0.000 0.210 202 K C 2.261 178.788 176.600 -0.122 0.000 1.049 202 K CA 1.883 58.109 56.287 -0.102 0.000 0.929 202 K CB -0.114 32.333 32.500 -0.089 0.000 0.714 202 K HN 0.097 nan 8.250 nan 0.000 0.440 203 K N -0.179 120.098 120.400 -0.204 0.000 2.032 203 K HA -0.138 4.196 4.320 0.022 0.000 0.209 203 K C 1.903 178.441 176.600 -0.104 0.000 1.048 203 K CA 2.088 58.264 56.287 -0.184 0.000 0.927 203 K CB -0.210 32.116 32.500 -0.291 0.000 0.712 203 K HN 0.157 nan 8.250 nan 0.000 0.441 204 T N 0.140 114.635 114.554 -0.099 0.000 2.684 204 T HA -0.139 4.225 4.350 0.022 0.000 0.267 204 T C 1.764 176.435 174.700 -0.047 0.000 1.036 204 T CA 1.534 63.595 62.100 -0.065 0.000 1.148 204 T CB -0.701 68.126 68.868 -0.068 0.000 0.863 204 T HN 0.570 nan 8.240 nan 0.000 0.436 205 G N 1.150 109.919 108.800 -0.052 0.000 2.459 205 G HA2 -0.156 3.817 3.960 0.022 0.000 0.217 205 G HA3 -0.156 3.817 3.960 0.022 0.000 0.217 205 G C 1.553 176.456 174.900 0.006 0.000 1.183 205 G CA 0.666 45.749 45.100 -0.028 0.000 0.776 205 G HN 0.489 nan 8.290 nan 0.000 0.552 206 I N 0.967 121.536 120.570 -0.003 0.000 2.179 206 I HA -0.129 4.054 4.170 0.022 0.000 0.242 206 I C 2.352 178.488 176.117 0.031 0.000 1.088 206 I CA 1.244 62.557 61.300 0.023 0.000 1.357 206 I CB -0.230 37.774 38.000 0.005 0.000 1.051 206 I HN 0.047 nan 8.210 nan 0.000 0.409 207 D N 0.582 120.986 120.400 0.007 0.000 2.123 207 D HA -0.152 4.501 4.640 0.022 0.000 0.196 207 D C 2.388 178.703 176.300 0.025 0.000 0.992 207 D CA 1.423 55.429 54.000 0.010 0.000 0.833 207 D CB -0.245 40.550 40.800 -0.007 0.000 0.954 207 D HN 0.197 nan 8.370 nan 0.000 0.455 208 S N 0.123 115.839 115.700 0.026 0.000 2.368 208 S HA -0.044 4.440 4.470 0.022 0.000 0.224 208 S C 2.193 176.849 174.600 0.093 0.000 1.029 208 S CA 0.431 58.657 58.200 0.044 0.000 0.988 208 S CB -0.158 63.056 63.200 0.022 0.000 0.838 208 S HN 0.217 nan 8.310 nan 0.000 0.462 209 L N 1.191 122.483 121.223 0.115 0.000 2.027 209 L HA -0.146 4.207 4.340 0.022 0.000 0.206 209 L C 2.403 179.359 176.870 0.143 0.000 1.074 209 L CA 1.478 56.420 54.840 0.170 0.000 0.745 209 L CB -0.560 41.613 42.059 0.190 0.000 0.898 209 L HN 0.246 nan 8.230 nan 0.000 0.433 210 D N 0.013 120.475 120.400 0.104 0.000 2.149 210 D HA -0.241 4.412 4.640 0.022 0.000 0.198 210 D C 2.078 178.398 176.300 0.032 0.000 0.990 210 D CA 1.061 55.099 54.000 0.062 0.000 0.839 210 D CB 0.059 40.883 40.800 0.040 0.000 0.948 210 D HN 0.100 nan 8.370 nan 0.000 0.460 211 L N 0.597 121.843 121.223 0.039 0.000 2.017 211 L HA -0.051 4.302 4.340 0.022 0.000 0.208 211 L C 2.225 179.111 176.870 0.027 0.000 1.073 211 L CA 1.574 56.426 54.840 0.020 0.000 0.745 211 L CB -0.613 41.459 42.059 0.021 0.000 0.894 211 L HN 0.384 nan 8.230 nan 0.000 0.432 212 I N -3.384 117.237 120.570 0.084 0.000 2.353 212 I HA -0.178 4.005 4.170 0.022 0.000 0.248 212 I C 2.349 178.575 176.117 0.181 0.000 1.119 212 I CA 1.319 62.697 61.300 0.131 0.000 1.417 212 I CB -0.555 37.583 38.000 0.230 0.000 1.078 212 I HN 0.149 nan 8.210 nan 0.000 0.421 213 I N 1.671 122.327 120.570 0.145 0.000 2.127 213 I HA -0.278 3.906 4.170 0.022 0.000 0.241 213 I C 2.642 178.768 176.117 0.014 0.000 1.075 213 I CA 1.835 63.200 61.300 0.108 0.000 1.334 213 I CB -0.391 37.655 38.000 0.077 0.000 1.040 213 I HN 0.209 nan 8.210 nan 0.000 0.405 214 K N 0.601 120.968 120.400 -0.054 0.000 2.209 214 K HA -0.150 4.183 4.320 0.022 0.000 0.204 214 K C 2.186 178.739 176.600 -0.079 0.000 1.048 214 K CA 1.664 57.888 56.287 -0.105 0.000 0.940 214 K CB -0.214 32.229 32.500 -0.095 0.000 0.729 214 K HN 0.416 nan 8.250 nan 0.000 0.451 215 S N -0.009 115.626 115.700 -0.107 0.000 2.419 215 S HA -0.166 4.317 4.470 0.022 0.000 0.233 215 S C 1.592 176.016 174.600 -0.294 0.000 1.016 215 S CA 0.888 58.946 58.200 -0.237 0.000 0.974 215 S CB -0.341 62.637 63.200 -0.370 0.000 0.786 215 S HN 0.310 nan 8.310 nan 0.000 0.492 216 Y N 1.129 121.453 120.300 0.040 0.000 2.462 216 Y HA 0.512 5.075 4.550 0.022 0.000 0.261 216 Y C 1.111 177.106 175.900 0.158 0.000 1.146 216 Y CA -0.557 57.616 58.100 0.122 0.000 1.283 216 Y CB 0.011 38.570 38.460 0.165 0.000 1.090 216 Y HN 0.193 nan 8.280 nan 0.000 0.526 217 L N 0.000 121.302 121.223 0.131 0.000 2.949 217 L HA 0.000 4.353 4.340 0.022 0.000 0.249 217 L CA 0.000 54.887 54.840 0.078 0.000 0.813 217 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502