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 2jam_1_B DATA FIRST_RESID 16 DATA SEQUENCE TTNIRKTFIF MEVLGSGAFS EVFLVKQRLT GKLFALKCIK KXXXXXXXSS DATA SEQUENCE LENEIAVLKK IKHENIVTLE DIYESTTHYY LVMQLVSGGE LFDRILERGV DATA SEQUENCE YTEKDASLVI QQVLSAVKYL HENGIVHRDL KPENLLYLTP EENSKIMITD DATA SEQUENCE FGLSKMEQNG IMSTACGTPG YVAPEVLAQK PYSKAVDCWS IGVITYILLC DATA SEQUENCE GYPPFYEETE SKLFEKIKEG YYEFESPFWD DISESAKDFI CHLLEKDPNE DATA SEQUENCE RYTCEKALSH PWIDGNTALH RDIYPSVSLQ IQKNFAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.714 174.700 0.023 0.000 1.109 16 T CA 0.000 62.125 62.100 0.042 0.000 1.349 16 T CB 0.000 68.883 68.868 0.025 0.000 0.612 17 T N 1.078 115.633 114.554 0.002 0.000 2.903 17 T HA 0.762 5.102 4.350 -0.018 0.000 0.299 17 T C -0.646 173.985 174.700 -0.115 0.000 1.093 17 T CA -0.769 61.288 62.100 -0.072 0.000 1.002 17 T CB 1.255 70.040 68.868 -0.139 0.000 1.127 17 T HN 0.761 nan 8.240 nan 0.000 0.488 18 N N 2.863 121.486 118.700 -0.127 0.000 2.439 18 N HA 0.207 4.936 4.740 -0.018 0.000 0.249 18 N C 0.810 176.216 175.510 -0.172 0.000 1.003 18 N CA -0.397 52.573 53.050 -0.132 0.000 0.942 18 N CB 1.105 39.538 38.487 -0.091 0.000 1.115 18 N HN 0.559 nan 8.380 nan 0.000 0.505 19 I N 4.828 125.259 120.570 -0.232 0.000 2.208 19 I HA -0.274 3.886 4.170 -0.018 0.000 0.245 19 I C 2.611 178.763 176.117 0.057 0.000 1.097 19 I CA 1.665 62.849 61.300 -0.194 0.000 1.363 19 I CB 0.047 37.775 38.000 -0.454 0.000 1.051 19 I HN 0.669 nan 8.210 nan 0.000 0.413 20 R N -0.014 120.487 120.500 0.001 0.000 2.316 20 R HA -0.024 4.305 4.340 -0.018 0.000 0.202 20 R C 2.127 178.459 176.300 0.054 0.000 1.029 20 R CA 1.429 57.572 56.100 0.072 0.000 1.018 20 R CB -1.359 28.877 30.300 -0.107 0.000 0.888 20 R HN 0.385 nan 8.270 nan 0.000 0.471 21 K N -1.469 118.922 120.400 -0.015 0.000 2.214 21 K HA 0.043 4.353 4.320 -0.018 0.000 0.201 21 K C 2.546 179.091 176.600 -0.092 0.000 1.049 21 K CA 1.046 57.307 56.287 -0.043 0.000 0.978 21 K CB -0.094 32.368 32.500 -0.064 0.000 0.842 21 K HN 0.617 nan 8.250 nan 0.000 0.474 22 T N 0.656 115.109 114.554 -0.168 0.000 2.737 22 T HA -0.013 4.326 4.350 -0.018 0.000 0.269 22 T C 0.263 174.648 174.700 -0.524 0.000 1.040 22 T CA 1.342 63.209 62.100 -0.387 0.000 1.142 22 T CB -0.216 68.326 68.868 -0.543 0.000 0.861 22 T HN 0.149 nan 8.240 nan 0.000 0.456 23 F N -0.368 119.523 119.950 -0.098 0.000 2.532 23 F HA 0.533 5.050 4.527 -0.017 0.000 0.321 23 F C -0.183 175.568 175.800 -0.082 0.000 1.089 23 F CA -1.607 56.301 58.000 -0.153 0.000 0.926 23 F CB 1.177 39.949 39.000 -0.379 0.000 1.168 23 F HN -0.137 nan 8.300 nan 0.000 0.459 24 I N 3.569 124.209 120.570 0.116 0.000 2.352 24 I HA 0.172 4.332 4.170 -0.018 0.000 0.290 24 I C -0.813 175.327 176.117 0.038 0.000 1.036 24 I CA -0.305 61.063 61.300 0.114 0.000 1.336 24 I CB 0.388 38.437 38.000 0.081 0.000 1.407 24 I HN 0.328 nan 8.210 nan 0.000 0.497 25 F N 6.632 126.582 119.950 -0.000 0.000 2.421 25 F HA 0.317 4.833 4.527 -0.018 0.000 0.358 25 F C 1.060 176.878 175.800 0.028 0.000 1.115 25 F CA -0.129 57.842 58.000 -0.047 0.000 1.160 25 F CB 0.945 39.798 39.000 -0.245 0.000 1.123 25 F HN 0.510 nan 8.300 nan 0.000 0.508 26 M N 1.457 121.167 119.600 0.185 0.000 2.800 26 M HA 0.159 4.628 4.480 -0.018 0.000 0.257 26 M C -0.243 176.161 176.300 0.173 0.000 1.309 26 M CA 0.649 56.039 55.300 0.149 0.000 1.202 26 M CB 0.535 33.194 32.600 0.099 0.000 1.273 26 M HN 0.597 nan 8.290 nan 0.000 0.528 27 E N -0.747 119.588 120.200 0.225 0.000 2.401 27 E HA 0.426 4.766 4.350 -0.018 0.000 0.280 27 E C -1.315 175.434 176.600 0.247 0.000 1.039 27 E CA -0.999 55.526 56.400 0.209 0.000 0.814 27 E CB 1.837 31.610 29.700 0.121 0.000 1.275 27 E HN -0.157 nan 8.360 nan 0.000 0.448 28 V N 2.830 122.833 119.914 0.148 0.000 2.432 28 V HA 0.114 4.223 4.120 -0.018 0.000 0.271 28 V C 0.918 176.978 176.094 -0.056 0.000 1.046 28 V CA -0.236 62.034 62.300 -0.049 0.000 0.945 28 V CB 0.684 32.449 31.823 -0.096 0.000 0.992 28 V HN 0.695 nan 8.190 nan 0.000 0.471 29 L N 3.832 124.997 121.223 -0.098 0.000 2.354 29 L HA 0.455 4.784 4.340 -0.018 0.000 0.212 29 L C 1.061 177.890 176.870 -0.068 0.000 1.091 29 L CA 0.832 55.644 54.840 -0.047 0.000 0.828 29 L CB 0.172 42.222 42.059 -0.016 0.000 0.973 29 L HN 0.819 nan 8.230 nan 0.000 0.461 30 G N -1.389 107.331 108.800 -0.132 0.000 2.547 30 G HA2 0.426 4.375 3.960 -0.018 0.000 0.291 30 G HA3 0.426 4.375 3.960 -0.018 0.000 0.291 30 G C -1.793 173.008 174.900 -0.164 0.000 1.471 30 G CA -0.231 44.802 45.100 -0.112 0.000 0.798 30 G HN -0.215 nan 8.290 nan 0.000 0.504 31 S N -1.185 114.442 115.700 -0.122 0.000 2.566 31 S HA 0.833 5.292 4.470 -0.018 0.000 0.273 31 S C 0.137 174.677 174.600 -0.100 0.000 1.157 31 S CA 0.368 58.493 58.200 -0.125 0.000 0.938 31 S CB 1.296 64.435 63.200 -0.101 0.000 1.087 31 S HN 1.786 nan 8.310 nan 0.000 0.474 32 G N 1.483 110.208 108.800 -0.125 0.000 3.211 32 G HA2 0.688 4.638 3.960 -0.018 0.000 0.262 32 G HA3 0.688 4.638 3.960 -0.018 0.000 0.262 32 G C 0.914 175.752 174.900 -0.102 0.000 1.352 32 G CA -0.043 44.977 45.100 -0.134 0.000 1.004 32 G HN 1.019 nan 8.290 nan 0.000 0.559 33 A N -0.748 122.020 122.820 -0.087 0.000 1.883 33 A HA 0.139 4.448 4.320 -0.018 0.000 0.217 33 A C 1.526 179.193 177.584 0.138 0.000 1.186 33 A CA 2.347 54.422 52.037 0.064 0.000 0.624 33 A CB -0.639 18.482 19.000 0.202 0.000 0.822 33 A HN 1.262 nan 8.150 nan 0.000 0.444 34 F N -1.695 118.255 119.950 0.000 0.000 2.859 34 F HA 0.497 5.013 4.527 -0.019 0.000 0.324 34 F C 0.017 175.818 175.800 0.001 0.000 1.158 34 F CA -0.224 57.775 58.000 -0.003 0.000 1.147 34 F CB -0.105 38.884 39.000 -0.019 0.000 1.137 34 F HN 0.129 nan 8.300 nan 0.000 0.516 35 S N 0.041 115.562 115.700 -0.299 0.000 2.579 35 S HA 0.797 5.256 4.470 -0.018 0.000 0.272 35 S C -1.214 173.293 174.600 -0.154 0.000 1.141 35 S CA -0.559 57.516 58.200 -0.208 0.000 0.843 35 S CB 2.719 65.698 63.200 -0.368 0.000 1.122 35 S HN 0.503 nan 8.310 nan 0.000 0.468 36 E N -0.135 120.006 120.200 -0.099 0.000 2.412 36 E HA 0.704 5.043 4.350 -0.018 0.000 0.279 36 E C -1.796 174.695 176.600 -0.181 0.000 0.984 36 E CA -1.241 55.052 56.400 -0.178 0.000 0.788 36 E CB 1.904 31.471 29.700 -0.221 0.000 1.277 36 E HN 0.431 nan 8.360 nan 0.000 0.455 37 V N 1.844 121.578 119.914 -0.300 0.000 2.531 37 V HA 0.486 4.595 4.120 -0.018 0.000 0.301 37 V C -1.221 174.691 176.094 -0.304 0.000 1.034 37 V CA -0.636 61.561 62.300 -0.172 0.000 0.865 37 V CB 0.940 32.710 31.823 -0.087 0.000 0.995 37 V HN 0.580 nan 8.190 nan 0.000 0.424 38 F N 3.728 123.717 119.950 0.066 0.000 2.492 38 F HA 0.627 5.144 4.527 -0.017 0.000 0.327 38 F C -0.084 175.716 175.800 0.000 0.000 1.079 38 F CA -0.990 57.052 58.000 0.070 0.000 0.967 38 F CB 1.741 40.843 39.000 0.170 0.000 1.169 38 F HN 0.333 nan 8.300 nan 0.000 0.472 39 L N 4.708 126.055 121.223 0.207 0.000 2.361 39 L HA 0.586 4.915 4.340 -0.018 0.000 0.278 39 L C -0.476 176.431 176.870 0.062 0.000 1.113 39 L CA -0.269 54.637 54.840 0.111 0.000 0.849 39 L CB 0.197 42.312 42.059 0.095 0.000 1.155 39 L HN 0.435 nan 8.230 nan 0.000 0.452 40 V N 2.476 122.384 119.914 -0.009 0.000 2.914 40 V HA 0.667 4.776 4.120 -0.018 0.000 0.314 40 V C -0.739 175.421 176.094 0.110 0.000 1.084 40 V CA -1.045 61.198 62.300 -0.094 0.000 0.963 40 V CB 1.787 33.337 31.823 -0.456 0.000 1.025 40 V HN 0.841 nan 8.190 nan 0.000 0.432 41 K N 2.385 122.881 120.400 0.160 0.000 2.358 41 K HA 0.411 4.721 4.320 -0.018 0.000 0.260 41 K C -0.421 176.354 176.600 0.292 0.000 0.956 41 K CA -0.538 55.872 56.287 0.205 0.000 0.834 41 K CB 1.838 34.397 32.500 0.097 0.000 1.102 41 K HN 0.977 nan 8.250 nan 0.000 0.431 42 Q N 4.565 124.572 119.800 0.344 0.000 2.281 42 Q HA 0.022 4.351 4.340 -0.018 0.000 0.267 42 Q C 0.444 176.415 176.000 -0.049 0.000 1.053 42 Q CA 0.231 56.028 55.803 -0.009 0.000 0.905 42 Q CB 0.752 29.549 28.738 0.099 0.000 1.195 42 Q HN 0.656 nan 8.270 nan 0.000 0.398 43 R N 2.694 123.111 120.500 -0.139 0.000 2.091 43 R HA -0.203 4.127 4.340 -0.018 0.000 0.238 43 R C 2.009 178.274 176.300 -0.058 0.000 1.136 43 R CA 1.342 57.398 56.100 -0.073 0.000 0.959 43 R CB -0.245 30.003 30.300 -0.086 0.000 0.856 43 R HN 0.650 nan 8.270 nan 0.000 0.437 44 L N 0.587 121.756 121.223 -0.088 0.000 2.046 44 L HA -0.162 4.167 4.340 -0.018 0.000 0.208 44 L C 2.194 179.053 176.870 -0.019 0.000 1.077 44 L CA 2.369 57.176 54.840 -0.056 0.000 0.747 44 L CB -0.431 41.585 42.059 -0.071 0.000 0.896 44 L HN 0.295 nan 8.230 nan 0.000 0.432 45 T N -5.547 109.008 114.554 0.002 0.000 2.990 45 T HA 0.357 4.697 4.350 -0.018 0.000 0.249 45 T C 1.507 176.226 174.700 0.033 0.000 1.039 45 T CA 0.414 62.533 62.100 0.032 0.000 1.036 45 T CB 0.278 69.192 68.868 0.077 0.000 0.994 45 T HN 0.560 nan 8.240 nan 0.000 0.489 46 G N 1.882 110.702 108.800 0.034 0.000 2.179 46 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.260 46 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.260 46 G C 0.001 174.915 174.900 0.024 0.000 0.977 46 G CA 0.276 45.392 45.100 0.027 0.000 0.641 46 G HN 0.689 nan 8.290 nan 0.000 0.533 47 K N 0.139 120.566 120.400 0.045 0.000 2.237 47 K HA 0.596 4.906 4.320 -0.018 0.000 0.270 47 K C 0.547 177.063 176.600 -0.141 0.000 1.015 47 K CA -0.332 55.912 56.287 -0.072 0.000 0.949 47 K CB 1.022 33.477 32.500 -0.075 0.000 0.976 47 K HN 0.221 nan 8.250 nan 0.000 0.472 48 L N 3.220 124.237 121.223 -0.344 0.000 2.325 48 L HA 0.514 4.843 4.340 -0.018 0.000 0.279 48 L C -0.553 175.951 176.870 -0.611 0.000 1.054 48 L CA -0.604 54.080 54.840 -0.261 0.000 0.804 48 L CB 0.382 42.360 42.059 -0.136 0.000 1.200 48 L HN 0.487 nan 8.230 nan 0.000 0.436 49 F N 0.165 120.142 119.950 0.046 0.000 2.664 49 F HA 0.642 5.158 4.527 -0.018 0.000 0.317 49 F C -0.034 175.755 175.800 -0.018 0.000 1.108 49 F CA -0.887 57.126 58.000 0.022 0.000 0.957 49 F CB 1.724 40.739 39.000 0.025 0.000 1.365 49 F HN 0.347 nan 8.300 nan 0.000 0.475 50 A N 1.927 124.868 122.820 0.201 0.000 2.260 50 A HA 0.653 4.962 4.320 -0.018 0.000 0.312 50 A C -1.403 176.225 177.584 0.073 0.000 1.321 50 A CA -0.404 51.697 52.037 0.108 0.000 0.928 50 A CB 0.314 19.367 19.000 0.088 0.000 1.158 50 A HN 0.654 nan 8.150 nan 0.000 0.542 51 L N 2.904 124.148 121.223 0.034 0.000 2.262 51 L HA 0.390 4.719 4.340 -0.018 0.000 0.288 51 L C 0.242 177.196 176.870 0.141 0.000 1.035 51 L CA -0.042 54.803 54.840 0.009 0.000 0.820 51 L CB 0.784 42.744 42.059 -0.165 0.000 1.204 51 L HN 0.623 nan 8.230 nan 0.000 0.424 52 K N 5.302 125.763 120.400 0.102 0.000 2.267 52 K HA 0.277 4.586 4.320 -0.018 0.000 0.282 52 K C -1.090 175.591 176.600 0.135 0.000 1.078 52 K CA -0.482 55.853 56.287 0.079 0.000 0.903 52 K CB 0.612 33.106 32.500 -0.011 0.000 1.111 52 K HN 0.727 nan 8.250 nan 0.000 0.475 53 C N 7.365 126.775 119.300 0.183 0.000 2.285 53 C HA 0.546 4.995 4.460 -0.018 0.000 0.335 53 C C -0.334 174.722 174.990 0.110 0.000 1.267 53 C CA -0.696 58.420 59.018 0.164 0.000 1.762 53 C CB -1.076 26.873 27.740 0.348 0.000 2.365 53 C HN 0.794 nan 8.230 nan 0.000 0.527 54 I N 6.688 127.310 120.570 0.087 0.000 2.418 54 I HA 0.348 4.507 4.170 -0.018 0.000 0.287 54 I C -0.099 176.072 176.117 0.090 0.000 1.008 54 I CA -0.508 60.871 61.300 0.131 0.000 1.104 54 I CB 1.271 39.361 38.000 0.149 0.000 1.264 54 I HN 0.476 nan 8.210 nan 0.000 0.438 55 K N 6.907 127.346 120.400 0.066 0.000 2.297 55 K HA 0.292 4.602 4.320 -0.018 0.000 0.286 55 K C -0.015 176.495 176.600 -0.150 0.000 1.053 55 K CA -0.166 55.939 56.287 -0.304 0.000 0.940 55 K CB 0.814 33.237 32.500 -0.127 0.000 1.019 55 K HN 0.544 nan 8.250 nan 0.000 0.475 65 S N 2.941 118.633 115.700 -0.013 0.000 2.365 65 S HA -0.099 4.360 4.470 -0.018 0.000 0.225 65 S C 1.728 176.309 174.600 -0.032 0.000 1.039 65 S CA 1.405 59.593 58.200 -0.020 0.000 1.033 65 S CB -0.874 62.312 63.200 -0.023 0.000 0.887 65 S HN 0.576 nan 8.310 nan 0.000 0.447 66 L N 2.019 123.221 121.223 -0.035 0.000 2.056 66 L HA 0.091 4.420 4.340 -0.018 0.000 0.207 66 L C 2.603 179.401 176.870 -0.119 0.000 1.078 66 L CA 2.170 56.971 54.840 -0.064 0.000 0.749 66 L CB -0.980 41.065 42.059 -0.023 0.000 0.901 66 L HN 0.515 nan 8.230 nan 0.000 0.433 67 E N -0.826 119.342 120.200 -0.053 0.000 2.106 67 E HA -0.277 4.062 4.350 -0.018 0.000 0.192 67 E C 1.983 178.548 176.600 -0.059 0.000 0.984 67 E CA 1.345 57.715 56.400 -0.051 0.000 0.806 67 E CB -0.086 29.650 29.700 0.060 0.000 0.750 67 E HN 0.650 nan 8.360 nan 0.000 0.458 68 N N 0.235 118.913 118.700 -0.037 0.000 2.188 68 N HA -0.195 4.534 4.740 -0.018 0.000 0.184 68 N C 1.812 177.297 175.510 -0.041 0.000 1.018 68 N CA 1.327 54.360 53.050 -0.028 0.000 0.858 68 N CB 0.051 38.529 38.487 -0.015 0.000 0.989 68 N HN 0.183 nan 8.380 nan 0.000 0.426 69 E N 0.215 120.382 120.200 -0.055 0.000 2.077 69 E HA -0.159 4.181 4.350 -0.018 0.000 0.193 69 E C 1.843 178.398 176.600 -0.074 0.000 0.989 69 E CA 1.093 57.461 56.400 -0.054 0.000 0.800 69 E CB -0.087 29.577 29.700 -0.060 0.000 0.746 69 E HN 0.416 nan 8.360 nan 0.000 0.452 70 I N 0.966 121.454 120.570 -0.136 0.000 2.151 70 I HA -0.331 3.829 4.170 -0.018 0.000 0.243 70 I C 2.559 178.627 176.117 -0.082 0.000 1.080 70 I CA 1.102 62.307 61.300 -0.158 0.000 1.339 70 I CB -0.432 37.386 38.000 -0.304 0.000 1.039 70 I HN 0.235 nan 8.210 nan 0.000 0.409 71 A N 0.489 123.273 122.820 -0.061 0.000 1.892 71 A HA -0.212 4.098 4.320 -0.018 0.000 0.218 71 A C 2.403 179.978 177.584 -0.014 0.000 1.188 71 A CA 2.369 54.390 52.037 -0.026 0.000 0.631 71 A CB -1.112 17.878 19.000 -0.016 0.000 0.822 71 A HN 0.276 nan 8.150 nan 0.000 0.447 72 V N -0.699 119.206 119.914 -0.016 0.000 2.358 72 V HA -0.218 3.891 4.120 -0.018 0.000 0.246 72 V C 2.464 178.565 176.094 0.013 0.000 1.047 72 V CA 1.818 64.114 62.300 -0.007 0.000 1.035 72 V CB -0.851 30.964 31.823 -0.015 0.000 0.658 72 V HN 0.487 nan 8.190 nan 0.000 0.452 73 L N -0.015 121.219 121.223 0.018 0.000 2.079 73 L HA -0.187 4.142 4.340 -0.018 0.000 0.210 73 L C 2.441 179.343 176.870 0.053 0.000 1.081 73 L CA 1.917 56.789 54.840 0.054 0.000 0.752 73 L CB -0.667 41.402 42.059 0.018 0.000 0.896 73 L HN 0.267 nan 8.230 nan 0.000 0.433 74 K N -0.979 119.435 120.400 0.023 0.000 2.147 74 K HA -0.207 4.103 4.320 -0.018 0.000 0.205 74 K C 2.049 178.676 176.600 0.045 0.000 1.049 74 K CA 1.476 57.779 56.287 0.027 0.000 0.936 74 K CB -0.057 32.448 32.500 0.009 0.000 0.722 74 K HN 0.212 nan 8.250 nan 0.000 0.446 75 K N 0.618 121.045 120.400 0.046 0.000 2.211 75 K HA 0.084 4.393 4.320 -0.018 0.000 0.201 75 K C 1.000 177.658 176.600 0.097 0.000 1.052 75 K CA 0.268 56.589 56.287 0.056 0.000 0.973 75 K CB 0.070 32.593 32.500 0.037 0.000 0.766 75 K HN 0.217 nan 8.250 nan 0.000 0.466 76 I N -1.539 119.102 120.570 0.119 0.000 2.662 76 I HA 0.465 4.625 4.170 -0.018 0.000 0.291 76 I C -0.531 175.755 176.117 0.282 0.000 1.046 76 I CA -0.707 60.733 61.300 0.233 0.000 1.361 76 I CB 1.179 39.258 38.000 0.132 0.000 1.429 76 I HN -0.163 nan 8.210 nan 0.000 0.558 77 K N 4.391 125.006 120.400 0.359 0.000 2.565 77 K HA 0.520 4.830 4.320 -0.018 0.000 0.249 77 K C -1.710 174.909 176.600 0.032 0.000 0.958 77 K CA -0.722 55.667 56.287 0.169 0.000 0.806 77 K CB 1.137 33.687 32.500 0.084 0.000 1.194 77 K HN 0.936 nan 8.250 nan 0.000 0.434 78 H N 1.488 120.514 119.070 -0.075 0.000 3.029 78 H HA 0.163 4.709 4.556 -0.017 0.000 0.358 78 H C 0.487 175.758 175.328 -0.094 0.000 1.129 78 H CA 0.040 55.965 56.048 -0.204 0.000 1.230 78 H CB 2.259 31.859 29.762 -0.270 0.000 1.827 78 H HN 0.904 nan 8.280 nan 0.000 0.530 79 E N 2.164 122.235 120.200 -0.215 0.000 2.268 79 E HA -0.133 4.207 4.350 -0.018 0.000 0.195 79 E C -0.096 176.552 176.600 0.079 0.000 0.995 79 E CA 1.257 57.619 56.400 -0.063 0.000 0.836 79 E CB 0.075 29.690 29.700 -0.141 0.000 0.763 79 E HN 0.459 nan 8.360 nan 0.000 0.491 80 N N 0.269 119.142 118.700 0.288 0.000 2.235 80 N HA 0.261 4.990 4.740 -0.018 0.000 0.209 80 N C -0.714 174.845 175.510 0.082 0.000 1.122 80 N CA -0.083 53.073 53.050 0.177 0.000 0.845 80 N CB 0.678 39.266 38.487 0.168 0.000 1.004 80 N HN 0.120 nan 8.380 nan 0.000 0.499 81 I N 1.292 121.927 120.570 0.109 0.000 2.436 81 I HA 0.227 4.386 4.170 -0.018 0.000 0.289 81 I C 0.141 176.330 176.117 0.120 0.000 1.010 81 I CA -1.454 59.871 61.300 0.042 0.000 1.098 81 I CB 1.745 39.728 38.000 -0.029 0.000 1.266 81 I HN -0.176 nan 8.210 nan 0.000 0.434 82 V N 2.297 122.302 119.914 0.152 0.000 2.681 82 V HA 0.020 4.129 4.120 -0.018 0.000 0.306 82 V C 0.525 176.725 176.094 0.176 0.000 1.077 82 V CA -0.050 62.348 62.300 0.163 0.000 1.224 82 V CB -0.268 31.661 31.823 0.176 0.000 0.879 82 V HN 0.771 nan 8.190 nan 0.000 0.494 83 T N 6.597 121.239 114.554 0.147 0.000 2.884 83 T HA 0.409 4.749 4.350 -0.018 0.000 0.298 83 T C -0.147 174.633 174.700 0.132 0.000 0.998 83 T CA -0.203 61.980 62.100 0.138 0.000 1.124 83 T CB 1.045 69.986 68.868 0.121 0.000 0.931 83 T HN 0.787 nan 8.240 nan 0.000 0.531 84 L N 4.332 125.623 121.223 0.112 0.000 2.325 84 L HA 0.276 4.605 4.340 -0.018 0.000 0.284 84 L C 1.100 178.003 176.870 0.056 0.000 1.089 84 L CA 0.262 55.147 54.840 0.074 0.000 0.836 84 L CB 0.152 42.245 42.059 0.056 0.000 1.184 84 L HN 0.572 nan 8.230 nan 0.000 0.444 85 E N 2.640 122.864 120.200 0.041 0.000 2.166 85 E HA 0.154 4.493 4.350 -0.018 0.000 0.192 85 E C -0.304 176.269 176.600 -0.045 0.000 0.967 85 E CA 0.522 56.933 56.400 0.018 0.000 0.840 85 E CB 0.498 30.207 29.700 0.015 0.000 0.795 85 E HN 0.650 nan 8.360 nan 0.000 0.470 86 D N -0.724 119.628 120.400 -0.080 0.000 2.663 86 D HA 0.382 5.012 4.640 -0.018 0.000 0.233 86 D C -0.901 175.303 176.300 -0.159 0.000 1.240 86 D CA -0.429 53.473 54.000 -0.163 0.000 0.774 86 D CB 2.107 42.765 40.800 -0.237 0.000 1.443 86 D HN -0.149 nan 8.370 nan 0.000 0.441 87 I N 1.838 122.264 120.570 -0.241 0.000 2.466 87 I HA 0.337 4.496 4.170 -0.018 0.000 0.289 87 I C -1.051 174.928 176.117 -0.230 0.000 1.026 87 I CA -0.691 60.551 61.300 -0.097 0.000 1.078 87 I CB 1.400 39.401 38.000 0.002 0.000 1.249 87 I HN 0.190 nan 8.210 nan 0.000 0.429 88 Y N 3.776 124.215 120.300 0.231 0.000 2.487 88 Y HA 0.560 5.100 4.550 -0.018 0.000 0.337 88 Y C 0.007 176.103 175.900 0.327 0.000 1.076 88 Y CA -0.714 57.534 58.100 0.246 0.000 1.115 88 Y CB 1.771 40.364 38.460 0.221 0.000 1.235 88 Y HN 0.455 nan 8.280 nan 0.000 0.468 89 E N 1.239 121.669 120.200 0.382 0.000 2.292 89 E HA 0.561 4.900 4.350 -0.018 0.000 0.272 89 E C -1.310 175.387 176.600 0.160 0.000 0.881 89 E CA -0.547 55.967 56.400 0.190 0.000 0.754 89 E CB 1.529 31.252 29.700 0.038 0.000 1.201 89 E HN 0.697 nan 8.360 nan 0.000 0.425 90 S N 1.435 117.208 115.700 0.123 0.000 2.798 90 S HA 0.303 4.762 4.470 -0.018 0.000 0.312 90 S C 1.167 175.770 174.600 0.005 0.000 1.122 90 S CA 0.158 58.426 58.200 0.114 0.000 0.949 90 S CB 1.074 64.413 63.200 0.232 0.000 1.235 90 S HN 0.628 nan 8.310 nan 0.000 0.552 91 T N -1.723 112.846 114.554 0.024 0.000 2.915 91 T HA -0.052 4.287 4.350 -0.018 0.000 0.269 91 T C 1.565 176.243 174.700 -0.037 0.000 1.071 91 T CA 1.729 63.821 62.100 -0.013 0.000 1.132 91 T CB -1.229 67.644 68.868 0.008 0.000 0.878 91 T HN 0.883 nan 8.240 nan 0.000 0.479 92 T N -2.421 112.145 114.554 0.020 0.000 2.969 92 T HA 0.297 4.637 4.350 -0.018 0.000 0.250 92 T C 0.182 174.746 174.700 -0.226 0.000 1.021 92 T CA -0.283 61.804 62.100 -0.021 0.000 1.003 92 T CB -0.023 68.943 68.868 0.163 0.000 1.040 92 T HN 0.529 nan 8.240 nan 0.000 0.492 93 H N -0.762 118.201 119.070 -0.179 0.000 2.895 93 H HA 0.605 5.150 4.556 -0.018 0.000 0.373 93 H C -1.751 173.313 175.328 -0.441 0.000 1.174 93 H CA -0.995 54.865 56.048 -0.313 0.000 1.144 93 H CB 1.113 30.579 29.762 -0.495 0.000 1.793 93 H HN 0.096 nan 8.280 nan 0.000 0.551 94 Y N 0.873 121.082 120.300 -0.151 0.000 2.361 94 Y HA 0.345 4.884 4.550 -0.018 0.000 0.332 94 Y C -0.758 174.984 175.900 -0.263 0.000 1.101 94 Y CA -0.397 57.643 58.100 -0.101 0.000 1.137 94 Y CB 0.891 39.334 38.460 -0.029 0.000 1.207 94 Y HN 0.511 nan 8.280 nan 0.000 0.463 95 Y N 3.427 123.928 120.300 0.336 0.000 2.338 95 Y HA 0.445 4.985 4.550 -0.018 0.000 0.328 95 Y C -1.130 174.892 175.900 0.204 0.000 0.965 95 Y CA -0.904 57.349 58.100 0.256 0.000 1.208 95 Y CB 0.859 39.475 38.460 0.259 0.000 1.132 95 Y HN 0.340 nan 8.280 nan 0.000 0.469 96 L N 4.642 126.001 121.223 0.226 0.000 2.262 96 L HA 0.431 4.760 4.340 -0.018 0.000 0.288 96 L C -0.468 176.442 176.870 0.066 0.000 1.035 96 L CA -0.641 54.262 54.840 0.105 0.000 0.820 96 L CB 1.304 43.379 42.059 0.026 0.000 1.204 96 L HN 0.380 nan 8.230 nan 0.000 0.424 97 V N 5.138 125.069 119.914 0.029 0.000 2.372 97 V HA 0.365 4.475 4.120 -0.018 0.000 0.261 97 V C 0.427 176.521 176.094 0.001 0.000 1.055 97 V CA -0.358 61.906 62.300 -0.060 0.000 0.930 97 V CB 0.474 32.199 31.823 -0.163 0.000 1.031 97 V HN 0.589 nan 8.190 nan 0.000 0.479 98 M N 2.991 122.638 119.600 0.079 0.000 2.598 98 M HA 0.424 4.893 4.480 -0.018 0.000 0.317 98 M C -0.012 176.438 176.300 0.250 0.000 1.201 98 M CA -0.725 54.656 55.300 0.134 0.000 0.971 98 M CB 1.344 34.000 32.600 0.093 0.000 1.657 98 M HN 0.688 nan 8.290 nan 0.000 0.470 99 Q N 1.539 121.472 119.800 0.222 0.000 2.286 99 Q HA 0.165 4.495 4.340 -0.018 0.000 0.290 99 Q C -1.307 174.775 176.000 0.137 0.000 1.049 99 Q CA -0.055 55.868 55.803 0.200 0.000 0.923 99 Q CB 0.610 29.436 28.738 0.147 0.000 1.183 99 Q HN 0.552 nan 8.270 nan 0.000 0.383 100 L N 5.103 126.375 121.223 0.083 0.000 2.292 100 L HA 0.373 4.702 4.340 -0.018 0.000 0.284 100 L C -1.054 175.836 176.870 0.035 0.000 1.065 100 L CA -0.238 54.630 54.840 0.047 0.000 0.806 100 L CB 1.520 43.578 42.059 -0.002 0.000 1.175 100 L HN 0.501 nan 8.230 nan 0.000 0.431 101 V N 4.003 123.946 119.914 0.048 0.000 2.644 101 V HA 0.443 4.552 4.120 -0.018 0.000 0.295 101 V C 0.690 176.811 176.094 0.045 0.000 1.053 101 V CA 0.443 62.775 62.300 0.052 0.000 0.987 101 V CB 1.520 33.382 31.823 0.065 0.000 1.006 101 V HN 0.994 nan 8.190 nan 0.000 0.472 102 S N 0.617 116.346 115.700 0.048 0.000 2.847 102 S HA 0.173 4.633 4.470 -0.018 0.000 0.254 102 S C 1.169 175.800 174.600 0.051 0.000 1.039 102 S CA 0.327 58.550 58.200 0.039 0.000 1.113 102 S CB 0.608 63.818 63.200 0.018 0.000 1.092 102 S HN 0.870 nan 8.310 nan 0.000 0.620 103 G N 1.004 109.856 108.800 0.086 0.000 3.088 103 G HA2 0.532 4.481 3.960 -0.018 0.000 0.217 103 G HA3 0.532 4.481 3.960 -0.018 0.000 0.217 103 G C 0.926 175.906 174.900 0.133 0.000 1.159 103 G CA 0.121 45.284 45.100 0.105 0.000 0.760 103 G HN 1.267 nan 8.290 nan 0.000 0.550 104 G N -0.138 108.739 108.800 0.128 0.000 2.796 104 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.571 104 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.571 104 G C -0.419 174.593 174.900 0.185 0.000 1.370 104 G CA -0.546 44.631 45.100 0.128 0.000 0.856 104 G HN 0.406 nan 8.290 nan 0.000 0.538 105 E N -0.544 119.748 120.200 0.154 0.000 2.373 105 E HA 0.334 4.674 4.350 -0.018 0.000 0.263 105 E C 1.535 178.245 176.600 0.184 0.000 1.073 105 E CA -0.404 56.089 56.400 0.156 0.000 0.894 105 E CB 1.333 31.129 29.700 0.160 0.000 1.008 105 E HN 0.546 nan 8.360 nan 0.000 0.420 106 L N 2.647 123.935 121.223 0.109 0.000 1.990 106 L HA -0.219 4.110 4.340 -0.018 0.000 0.213 106 L C 1.599 178.412 176.870 -0.096 0.000 1.072 106 L CA 1.926 56.764 54.840 -0.003 0.000 0.755 106 L CB -0.411 41.549 42.059 -0.165 0.000 0.889 106 L HN 0.619 nan 8.230 nan 0.000 0.432 107 F N -0.110 119.853 119.950 0.020 0.000 2.259 107 F HA -0.123 4.395 4.527 -0.016 0.000 0.298 107 F C 2.229 177.938 175.800 -0.152 0.000 1.088 107 F CA 1.217 59.134 58.000 -0.139 0.000 1.358 107 F CB -0.550 38.274 39.000 -0.294 0.000 1.040 107 F HN 0.178 nan 8.300 nan 0.000 0.505 108 D N -0.170 120.283 120.400 0.088 0.000 2.144 108 D HA -0.175 4.454 4.640 -0.018 0.000 0.199 108 D C 2.259 178.554 176.300 -0.008 0.000 0.984 108 D CA 0.937 54.958 54.000 0.035 0.000 0.834 108 D CB -0.310 40.528 40.800 0.064 0.000 0.955 108 D HN 0.055 nan 8.370 nan 0.000 0.465 109 R N 0.946 121.443 120.500 -0.004 0.000 2.081 109 R HA -0.012 4.317 4.340 -0.018 0.000 0.235 109 R C 2.206 178.428 176.300 -0.130 0.000 1.131 109 R CA 0.877 56.924 56.100 -0.088 0.000 0.960 109 R CB -0.743 29.472 30.300 -0.142 0.000 0.856 109 R HN 0.182 nan 8.270 nan 0.000 0.436 110 I N 0.231 120.695 120.570 -0.176 0.000 2.208 110 I HA -0.304 3.855 4.170 -0.018 0.000 0.245 110 I C 2.092 178.143 176.117 -0.110 0.000 1.097 110 I CA 1.311 62.429 61.300 -0.303 0.000 1.363 110 I CB -0.306 37.336 38.000 -0.596 0.000 1.051 110 I HN 0.185 nan 8.210 nan 0.000 0.413 111 L N 0.312 121.495 121.223 -0.066 0.000 2.083 111 L HA -0.217 4.113 4.340 -0.018 0.000 0.209 111 L C 2.290 179.240 176.870 0.134 0.000 1.083 111 L CA 1.457 56.331 54.840 0.056 0.000 0.752 111 L CB -0.488 41.559 42.059 -0.020 0.000 0.899 111 L HN 0.286 nan 8.230 nan 0.000 0.433 112 E N -0.564 119.646 120.200 0.016 0.000 2.418 112 E HA -0.128 4.212 4.350 -0.018 0.000 0.197 112 E C 2.163 178.711 176.600 -0.088 0.000 1.026 112 E CA 0.167 56.549 56.400 -0.029 0.000 0.862 112 E CB 0.134 29.799 29.700 -0.058 0.000 0.799 112 E HN 0.437 nan 8.360 nan 0.000 0.518 113 R N -0.335 120.106 120.500 -0.100 0.000 2.062 113 R HA -0.073 4.256 4.340 -0.018 0.000 0.231 113 R C 1.927 178.004 176.300 -0.371 0.000 1.136 113 R CA 1.126 57.116 56.100 -0.184 0.000 0.948 113 R CB -0.242 29.994 30.300 -0.107 0.000 0.845 113 R HN 0.308 nan 8.270 nan 0.000 0.430 114 G N 0.112 108.401 108.800 -0.851 0.000 2.304 114 G HA2 -0.283 3.667 3.960 -0.018 0.000 0.252 114 G HA3 -0.283 3.667 3.960 -0.018 0.000 0.252 114 G C 0.015 174.329 174.900 -0.977 0.000 1.014 114 G CA 0.291 44.703 45.100 -1.146 0.000 0.619 114 G HN 0.396 nan 8.290 nan 0.000 0.525 115 V N -0.414 119.191 119.914 -0.514 0.000 2.971 115 V HA 0.848 4.957 4.120 -0.018 0.000 0.309 115 V C -1.666 174.484 176.094 0.094 0.000 1.130 115 V CA -0.659 61.558 62.300 -0.138 0.000 0.964 115 V CB 2.196 33.967 31.823 -0.087 0.000 1.029 115 V HN 1.240 nan 8.190 nan 0.000 0.427 116 Y N 4.076 124.392 120.300 0.028 0.000 2.409 116 Y HA 0.654 5.193 4.550 -0.018 0.000 0.321 116 Y C -0.546 175.362 175.900 0.013 0.000 1.209 116 Y CA 0.113 58.238 58.100 0.041 0.000 1.086 116 Y CB 1.848 40.398 38.460 0.150 0.000 1.320 116 Y HN 0.999 nan 8.280 nan 0.000 0.440 117 T N 0.872 115.101 114.554 -0.541 0.000 2.901 117 T HA 0.401 4.740 4.350 -0.018 0.000 0.293 117 T C 0.527 174.860 174.700 -0.613 0.000 1.084 117 T CA -0.545 61.274 62.100 -0.469 0.000 1.008 117 T CB 2.038 70.720 68.868 -0.310 0.000 1.170 117 T HN 0.712 nan 8.240 nan 0.000 0.509 118 E N 0.183 120.178 120.200 -0.342 0.000 2.114 118 E HA -0.241 4.098 4.350 -0.018 0.000 0.199 118 E C 1.733 178.132 176.600 -0.335 0.000 1.008 118 E CA 1.506 57.823 56.400 -0.137 0.000 0.810 118 E CB -0.125 29.659 29.700 0.140 0.000 0.739 118 E HN 0.612 nan 8.360 nan 0.000 0.456 119 K N 1.218 121.328 120.400 -0.482 0.000 2.147 119 K HA -0.162 4.147 4.320 -0.018 0.000 0.205 119 K C 1.446 177.776 176.600 -0.449 0.000 1.049 119 K CA 1.558 57.493 56.287 -0.587 0.000 0.936 119 K CB -0.055 31.971 32.500 -0.791 0.000 0.722 119 K HN 0.052 nan 8.250 nan 0.000 0.446 120 D N 0.074 120.246 120.400 -0.379 0.000 2.097 120 D HA -0.139 4.490 4.640 -0.018 0.000 0.195 120 D C 1.787 178.008 176.300 -0.132 0.000 0.989 120 D CA 1.601 55.474 54.000 -0.212 0.000 0.827 120 D CB -0.355 40.370 40.800 -0.125 0.000 0.966 120 D HN 0.324 nan 8.370 nan 0.000 0.456 121 A N 0.752 123.462 122.820 -0.182 0.000 1.883 121 A HA -0.198 4.111 4.320 -0.018 0.000 0.217 121 A C 2.356 179.882 177.584 -0.097 0.000 1.186 121 A CA 2.315 54.353 52.037 0.002 0.000 0.624 121 A CB -0.817 18.260 19.000 0.129 0.000 0.822 121 A HN 0.245 nan 8.150 nan 0.000 0.444 122 S N -0.520 114.895 115.700 -0.474 0.000 2.368 122 S HA -0.117 4.342 4.470 -0.018 0.000 0.225 122 S C 1.947 176.294 174.600 -0.421 0.000 1.030 122 S CA 1.520 59.202 58.200 -0.864 0.000 0.999 122 S CB -0.516 61.743 63.200 -1.568 0.000 0.844 122 S HN 0.473 nan 8.310 nan 0.000 0.459 123 L N 0.842 121.878 121.223 -0.312 0.000 2.083 123 L HA -0.052 4.278 4.340 -0.018 0.000 0.209 123 L C 2.527 179.340 176.870 -0.095 0.000 1.083 123 L CA 0.880 55.612 54.840 -0.180 0.000 0.752 123 L CB -0.541 41.433 42.059 -0.142 0.000 0.899 123 L HN 0.226 nan 8.230 nan 0.000 0.433 124 V N -0.064 119.813 119.914 -0.062 0.000 2.295 124 V HA -0.285 3.824 4.120 -0.018 0.000 0.246 124 V C 2.370 178.450 176.094 -0.024 0.000 1.049 124 V CA 1.512 63.793 62.300 -0.031 0.000 1.024 124 V CB -0.304 31.511 31.823 -0.013 0.000 0.648 124 V HN 0.282 nan 8.190 nan 0.000 0.447 125 I N -0.131 120.442 120.570 0.005 0.000 2.315 125 I HA -0.254 3.905 4.170 -0.018 0.000 0.248 125 I C 2.510 178.658 176.117 0.051 0.000 1.117 125 I CA 1.591 62.936 61.300 0.075 0.000 1.404 125 I CB -1.226 36.901 38.000 0.212 0.000 1.071 125 I HN 0.488 nan 8.210 nan 0.000 0.419 126 Q N 0.902 120.690 119.800 -0.020 0.000 2.112 126 Q HA -0.266 4.063 4.340 -0.018 0.000 0.206 126 Q C 2.224 178.229 176.000 0.009 0.000 0.987 126 Q CA 1.944 57.739 55.803 -0.014 0.000 0.858 126 Q CB 0.044 28.739 28.738 -0.073 0.000 0.905 126 Q HN 0.553 nan 8.270 nan 0.000 0.420 127 Q N -0.711 119.086 119.800 -0.004 0.000 2.084 127 Q HA -0.142 4.187 4.340 -0.018 0.000 0.202 127 Q C 2.200 178.201 176.000 0.002 0.000 0.978 127 Q CA 1.750 57.561 55.803 0.013 0.000 0.844 127 Q CB 0.055 28.791 28.738 -0.004 0.000 0.898 127 Q HN 0.265 nan 8.270 nan 0.000 0.426 128 V N 1.139 121.044 119.914 -0.015 0.000 2.295 128 V HA -0.266 3.843 4.120 -0.018 0.000 0.246 128 V C 2.212 178.283 176.094 -0.040 0.000 1.049 128 V CA 1.570 63.848 62.300 -0.037 0.000 1.024 128 V CB -0.562 31.247 31.823 -0.023 0.000 0.648 128 V HN 0.345 nan 8.190 nan 0.000 0.447 129 L N -0.042 121.191 121.223 0.015 0.000 2.042 129 L HA -0.204 4.125 4.340 -0.018 0.000 0.210 129 L C 2.746 179.613 176.870 -0.004 0.000 1.076 129 L CA 1.926 56.784 54.840 0.029 0.000 0.749 129 L CB -0.657 41.470 42.059 0.113 0.000 0.893 129 L HN 0.403 nan 8.230 nan 0.000 0.432 130 S N -0.439 115.271 115.700 0.016 0.000 2.356 130 S HA -0.196 4.263 4.470 -0.018 0.000 0.223 130 S C 2.141 176.689 174.600 -0.085 0.000 1.032 130 S CA 1.302 59.536 58.200 0.057 0.000 1.005 130 S CB -0.126 63.169 63.200 0.158 0.000 0.867 130 S HN 0.438 nan 8.310 nan 0.000 0.449 131 A N 0.719 123.368 122.820 -0.285 0.000 1.877 131 A HA -0.021 4.289 4.320 -0.018 0.000 0.216 131 A C 2.347 179.723 177.584 -0.346 0.000 1.186 131 A CA 1.926 53.593 52.037 -0.618 0.000 0.620 131 A CB -1.038 17.707 19.000 -0.425 0.000 0.822 131 A HN 0.471 nan 8.150 nan 0.000 0.443 132 V N 0.282 120.043 119.914 -0.255 0.000 2.453 132 V HA -0.216 3.893 4.120 -0.018 0.000 0.247 132 V C 2.487 178.315 176.094 -0.444 0.000 1.048 132 V CA 2.134 64.232 62.300 -0.338 0.000 1.049 132 V CB -0.657 30.974 31.823 -0.321 0.000 0.672 132 V HN 0.685 nan 8.190 nan 0.000 0.457 133 K N -0.501 119.764 120.400 -0.224 0.000 2.074 133 K HA -0.279 4.030 4.320 -0.018 0.000 0.209 133 K C 2.249 178.871 176.600 0.037 0.000 1.048 133 K CA 2.204 58.453 56.287 -0.063 0.000 0.926 133 K CB -0.332 32.188 32.500 0.034 0.000 0.713 133 K HN 0.506 nan 8.250 nan 0.000 0.444 134 Y N 1.491 121.722 120.300 -0.115 0.000 2.163 134 Y HA -0.133 4.406 4.550 -0.018 0.000 0.288 134 Y C 1.862 177.731 175.900 -0.052 0.000 1.136 134 Y CA 1.310 59.375 58.100 -0.059 0.000 1.147 134 Y CB -0.248 38.167 38.460 -0.075 0.000 0.987 134 Y HN -0.001 nan 8.280 nan 0.000 0.509 135 L N -0.806 120.348 121.223 -0.115 0.000 2.013 135 L HA -0.346 3.984 4.340 -0.018 0.000 0.212 135 L C 2.466 179.364 176.870 0.047 0.000 1.073 135 L CA 2.106 56.884 54.840 -0.103 0.000 0.753 135 L CB -0.940 41.061 42.059 -0.097 0.000 0.890 135 L HN 0.381 nan 8.230 nan 0.000 0.432 136 H N -0.301 118.752 119.070 -0.029 0.000 2.353 136 H HA -0.176 4.369 4.556 -0.018 0.000 0.300 136 H C 2.178 177.495 175.328 -0.018 0.000 1.090 136 H CA 1.287 57.336 56.048 0.002 0.000 1.327 136 H CB 0.153 29.933 29.762 0.030 0.000 1.383 136 H HN 0.525 nan 8.280 nan 0.000 0.508 137 E N 0.594 120.852 120.200 0.095 0.000 2.418 137 E HA -0.086 4.254 4.350 -0.018 0.000 0.197 137 E C 0.832 177.408 176.600 -0.040 0.000 1.026 137 E CA 0.580 56.998 56.400 0.029 0.000 0.862 137 E CB 0.069 29.795 29.700 0.042 0.000 0.799 137 E HN 0.409 nan 8.360 nan 0.000 0.518 138 N N 0.531 119.174 118.700 -0.096 0.000 2.238 138 N HA 0.084 4.814 4.740 -0.018 0.000 0.222 138 N C 0.450 175.935 175.510 -0.042 0.000 1.133 138 N CA 0.637 53.620 53.050 -0.113 0.000 0.854 138 N CB 1.366 39.707 38.487 -0.243 0.000 1.041 138 N HN 0.389 nan 8.380 nan 0.000 0.510 139 G N 1.390 110.188 108.800 -0.002 0.000 2.160 139 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.251 139 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.251 139 G C -0.037 174.886 174.900 0.039 0.000 1.008 139 G CA -0.050 45.060 45.100 0.015 0.000 0.724 139 G HN 0.343 nan 8.290 nan 0.000 0.514 140 I N 0.456 121.069 120.570 0.072 0.000 2.378 140 I HA 0.423 4.583 4.170 -0.018 0.000 0.291 140 I C 0.384 176.620 176.117 0.198 0.000 0.992 140 I CA -1.151 60.218 61.300 0.115 0.000 1.154 140 I CB 1.942 40.022 38.000 0.132 0.000 1.315 140 I HN -0.134 nan 8.210 nan 0.000 0.448 141 V N 5.671 125.690 119.914 0.175 0.000 2.439 141 V HA 0.084 4.193 4.120 -0.018 0.000 0.282 141 V C 1.174 177.430 176.094 0.269 0.000 1.039 141 V CA -0.319 62.122 62.300 0.235 0.000 0.913 141 V CB 1.279 33.216 31.823 0.190 0.000 0.983 141 V HN 0.751 nan 8.190 nan 0.000 0.460 142 H N 5.895 125.113 119.070 0.246 0.000 2.293 142 H HA 0.020 4.565 4.556 -0.018 0.000 0.300 142 H C 0.611 176.051 175.328 0.187 0.000 1.082 142 H CA 1.748 57.928 56.048 0.219 0.000 1.308 142 H CB 0.302 30.155 29.762 0.153 0.000 1.375 142 H HN 0.676 nan 8.280 nan 0.000 0.495 143 R N 0.072 120.816 120.500 0.406 0.000 1.050 143 R HA -0.182 4.147 4.340 -0.018 0.000 0.427 143 R C -0.538 175.974 176.300 0.354 0.000 1.355 143 R CA 0.625 56.906 56.100 0.301 0.000 1.110 143 R CB -1.253 29.129 30.300 0.136 0.000 3.300 143 R HN 0.610 nan 8.270 nan 0.000 0.509 144 D N 0.589 121.138 120.400 0.249 0.000 2.686 144 D HA -0.195 4.435 4.640 -0.018 0.000 0.235 144 D C -0.506 175.910 176.300 0.193 0.000 1.160 144 D CA 1.041 55.158 54.000 0.196 0.000 0.645 144 D CB -0.168 40.726 40.800 0.155 0.000 1.039 144 D HN 0.352 nan 8.370 nan 0.000 0.423 145 L N 0.841 122.147 121.223 0.138 0.000 2.456 145 L HA 0.269 4.598 4.340 -0.018 0.000 0.277 145 L C 0.175 177.067 176.870 0.038 0.000 1.124 145 L CA 0.538 55.359 54.840 -0.032 0.000 0.880 145 L CB 0.188 42.074 42.059 -0.289 0.000 1.192 145 L HN 0.077 nan 8.230 nan 0.000 0.463 146 K N 5.742 126.186 120.400 0.073 0.000 2.281 146 K HA 0.477 4.786 4.320 -0.018 0.000 0.242 146 K C -1.972 174.690 176.600 0.103 0.000 0.971 146 K CA -1.717 54.620 56.287 0.084 0.000 0.834 146 K CB 1.384 33.936 32.500 0.087 0.000 1.181 146 K HN 0.180 nan 8.250 nan 0.000 0.435 147 P HA -0.212 nan 4.420 nan 0.000 0.216 147 P C 0.400 177.822 177.300 0.202 0.000 1.154 147 P CA 1.466 64.708 63.100 0.238 0.000 0.865 147 P CB 0.292 32.175 31.700 0.306 0.000 0.789 148 E N -0.922 119.372 120.200 0.157 0.000 2.209 148 E HA -0.165 4.174 4.350 -0.018 0.000 0.196 148 E C 1.536 178.203 176.600 0.113 0.000 0.993 148 E CA 1.134 57.613 56.400 0.131 0.000 0.819 148 E CB -1.028 28.732 29.700 0.099 0.000 0.745 148 E HN 0.452 nan 8.360 nan 0.000 0.477 149 N N -0.447 118.325 118.700 0.119 0.000 2.396 149 N HA -0.005 4.725 4.740 -0.018 0.000 0.180 149 N C -0.320 175.254 175.510 0.106 0.000 1.028 149 N CA 0.137 53.267 53.050 0.135 0.000 0.893 149 N CB 0.161 38.771 38.487 0.205 0.000 0.967 149 N HN 0.075 nan 8.380 nan 0.000 0.440 150 L N 2.222 123.486 121.223 0.068 0.000 2.259 150 L HA 0.395 4.724 4.340 -0.018 0.000 0.288 150 L C -0.837 175.999 176.870 -0.055 0.000 1.051 150 L CA -0.222 54.612 54.840 -0.009 0.000 0.824 150 L CB 0.676 42.711 42.059 -0.041 0.000 1.206 150 L HN 0.009 nan 8.230 nan 0.000 0.429 151 L N 2.959 124.141 121.223 -0.068 0.000 2.381 151 L HA 0.474 4.804 4.340 -0.018 0.000 0.268 151 L C -0.748 176.065 176.870 -0.094 0.000 0.997 151 L CA -0.872 53.948 54.840 -0.033 0.000 0.818 151 L CB 2.006 44.092 42.059 0.045 0.000 1.310 151 L HN 0.301 nan 8.230 nan 0.000 0.416 152 Y N 1.619 121.930 120.300 0.018 0.000 2.425 152 Y HA -0.013 4.526 4.550 -0.018 0.000 0.331 152 Y C 0.900 176.809 175.900 0.015 0.000 1.157 152 Y CA -0.037 58.068 58.100 0.008 0.000 1.372 152 Y CB 0.854 39.310 38.460 -0.007 0.000 1.253 152 Y HN 0.465 nan 8.280 nan 0.000 0.536 153 L N 2.121 123.443 121.223 0.166 0.000 2.012 153 L HA -0.092 4.237 4.340 -0.018 0.000 0.210 153 L C 1.015 177.937 176.870 0.087 0.000 1.073 153 L CA 2.094 56.995 54.840 0.102 0.000 0.748 153 L CB -0.576 41.531 42.059 0.080 0.000 0.891 153 L HN 0.825 nan 8.230 nan 0.000 0.431 154 T N -6.236 108.373 114.554 0.091 0.000 2.887 154 T HA 0.464 4.804 4.350 -0.018 0.000 0.292 154 T C -2.286 172.428 174.700 0.024 0.000 1.087 154 T CA -1.518 60.609 62.100 0.046 0.000 1.009 154 T CB 1.425 70.305 68.868 0.021 0.000 1.203 154 T HN -0.182 nan 8.240 nan 0.000 0.518 155 P HA 0.071 nan 4.420 nan 0.000 0.234 155 P C 0.149 177.401 177.300 -0.081 0.000 1.167 155 P CA 0.482 63.555 63.100 -0.045 0.000 0.763 155 P CB 0.005 31.686 31.700 -0.032 0.000 0.835 156 E N 0.528 120.691 120.200 -0.060 0.000 2.452 156 E HA -0.115 4.224 4.350 -0.018 0.000 0.261 156 E C 1.202 177.735 176.600 -0.111 0.000 0.987 156 E CA 0.241 56.601 56.400 -0.067 0.000 0.926 156 E CB 0.536 30.213 29.700 -0.038 0.000 0.934 156 E HN 0.335 nan 8.360 nan 0.000 0.452 157 E N 2.967 123.102 120.200 -0.108 0.000 2.130 157 E HA -0.246 4.093 4.350 -0.018 0.000 0.196 157 E C 0.952 177.482 176.600 -0.117 0.000 0.998 157 E CA 1.421 57.742 56.400 -0.132 0.000 0.806 157 E CB 0.136 29.778 29.700 -0.096 0.000 0.738 157 E HN 0.441 nan 8.360 nan 0.000 0.459 158 N N 0.487 119.146 118.700 -0.068 0.000 2.313 158 N HA -0.046 4.683 4.740 -0.018 0.000 0.207 158 N C -0.129 175.384 175.510 0.005 0.000 1.141 158 N CA 0.028 53.058 53.050 -0.032 0.000 0.830 158 N CB 0.252 38.723 38.487 -0.026 0.000 1.008 158 N HN -0.121 nan 8.380 nan 0.000 0.481 159 S N 1.078 116.781 115.700 0.005 0.000 2.558 159 S HA 0.009 4.468 4.470 -0.018 0.000 0.288 159 S C 0.396 175.117 174.600 0.203 0.000 1.318 159 S CA -0.343 57.912 58.200 0.092 0.000 1.056 159 S CB 0.446 63.713 63.200 0.112 0.000 0.853 159 S HN 0.146 nan 8.310 nan 0.000 0.505 160 K N 2.416 122.901 120.400 0.141 0.000 2.414 160 K HA 0.161 4.470 4.320 -0.018 0.000 0.272 160 K C -0.014 176.645 176.600 0.099 0.000 0.993 160 K CA -0.266 56.083 56.287 0.103 0.000 0.964 160 K CB 0.356 32.887 32.500 0.052 0.000 0.925 160 K HN 0.599 nan 8.250 nan 0.000 0.487 161 I N 2.542 123.080 120.570 -0.054 0.000 2.440 161 I HA 0.158 4.317 4.170 -0.018 0.000 0.294 161 I C -0.510 175.534 176.117 -0.121 0.000 0.995 161 I CA -0.188 60.943 61.300 -0.281 0.000 1.306 161 I CB 0.765 38.521 38.000 -0.407 0.000 1.407 161 I HN 0.386 nan 8.210 nan 0.000 0.501 162 M N 8.313 127.848 119.600 -0.108 0.000 2.393 162 M HA 0.427 4.896 4.480 -0.018 0.000 0.316 162 M C -0.430 175.870 176.300 -0.001 0.000 1.087 162 M CA -0.718 54.570 55.300 -0.020 0.000 0.937 162 M CB 1.482 34.096 32.600 0.023 0.000 1.668 162 M HN 0.532 nan 8.290 nan 0.000 0.438 163 I N 0.540 121.120 120.570 0.016 0.000 2.472 163 I HA 0.559 4.719 4.170 -0.018 0.000 0.290 163 I C 0.546 176.759 176.117 0.160 0.000 1.016 163 I CA -0.155 61.195 61.300 0.083 0.000 1.348 163 I CB 1.326 39.344 38.000 0.031 0.000 1.417 163 I HN 0.893 nan 8.210 nan 0.000 0.521 164 T N 1.045 115.747 114.554 0.247 0.000 3.463 164 T HA 0.168 4.507 4.350 -0.018 0.000 0.203 164 T C 0.216 175.065 174.700 0.248 0.000 0.955 164 T CA 0.043 62.278 62.100 0.226 0.000 1.230 164 T CB -0.480 68.468 68.868 0.133 0.000 1.392 164 T HN 0.651 nan 8.240 nan 0.000 0.361 165 D N 1.663 122.148 120.400 0.143 0.000 2.295 165 D HA 0.528 5.158 4.640 -0.018 0.000 0.248 165 D C -0.789 175.490 176.300 -0.035 0.000 1.154 165 D CA -0.622 53.371 54.000 -0.011 0.000 0.857 165 D CB 0.128 40.917 40.800 -0.018 0.000 1.117 165 D HN 0.478 nan 8.370 nan 0.000 0.468 166 F N 1.106 120.885 119.950 -0.286 0.000 2.773 166 F HA 0.724 5.240 4.527 -0.018 0.000 0.314 166 F C 0.121 175.769 175.800 -0.253 0.000 1.160 166 F CA -0.305 57.398 58.000 -0.496 0.000 0.920 166 F CB 0.674 39.239 39.000 -0.725 0.000 1.323 166 F HN 0.629 nan 8.300 nan 0.000 0.457 167 G N 0.530 109.309 108.800 -0.036 0.000 2.660 167 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.215 167 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.215 167 G C 0.123 174.963 174.900 -0.099 0.000 1.345 167 G CA -0.298 44.779 45.100 -0.039 0.000 0.877 167 G HN 1.177 nan 8.290 nan 0.000 0.549 168 L N 0.728 121.901 121.223 -0.084 0.000 2.081 168 L HA -0.107 4.222 4.340 -0.018 0.000 0.212 168 L C 3.007 179.906 176.870 0.048 0.000 1.080 168 L CA 2.559 57.370 54.840 -0.047 0.000 0.754 168 L CB -0.490 41.556 42.059 -0.022 0.000 0.893 168 L HN 0.888 nan 8.230 nan 0.000 0.433 169 S N -1.306 114.368 115.700 -0.043 0.000 2.671 169 S HA 0.022 4.481 4.470 -0.018 0.000 0.220 169 S C 0.694 175.099 174.600 -0.325 0.000 0.951 169 S CA -0.478 57.627 58.200 -0.159 0.000 0.932 169 S CB -0.216 62.905 63.200 -0.131 0.000 0.777 169 S HN 0.105 nan 8.310 nan 0.000 0.508 170 K N 2.249 122.512 120.400 -0.229 0.000 2.543 170 K HA -0.045 4.265 4.320 -0.018 0.000 0.279 170 K C -0.002 176.456 176.600 -0.236 0.000 1.001 170 K CA 0.600 56.773 56.287 -0.189 0.000 1.088 170 K CB -0.069 32.380 32.500 -0.086 0.000 0.863 170 K HN 0.397 nan 8.250 nan 0.000 0.488 171 M N 5.105 124.589 119.600 -0.194 0.000 2.341 171 M HA 0.084 4.553 4.480 -0.018 0.000 0.336 171 M C -0.441 175.800 176.300 -0.097 0.000 1.489 171 M CA 0.792 55.981 55.300 -0.185 0.000 1.278 171 M CB 0.136 32.647 32.600 -0.148 0.000 1.657 171 M HN 0.506 nan 8.290 nan 0.000 0.455 172 E N 1.957 122.101 120.200 -0.092 0.000 2.393 172 E HA 0.370 4.709 4.350 -0.018 0.000 0.273 172 E C -1.056 175.544 176.600 -0.000 0.000 0.918 172 E CA -1.036 55.354 56.400 -0.017 0.000 0.773 172 E CB 2.020 31.733 29.700 0.021 0.000 1.275 172 E HN 0.402 nan 8.360 nan 0.000 0.451 173 Q N 2.044 121.861 119.800 0.028 0.000 2.571 173 Q HA 0.254 4.583 4.340 -0.018 0.000 0.243 173 Q C -1.165 174.874 176.000 0.066 0.000 1.055 173 Q CA -0.193 55.638 55.803 0.047 0.000 0.815 173 Q CB 0.905 29.663 28.738 0.034 0.000 1.151 173 Q HN 0.476 nan 8.270 nan 0.000 0.519 174 N N 1.245 120.000 118.700 0.090 0.000 2.469 174 N HA 0.470 5.199 4.740 -0.018 0.000 0.253 174 N C -0.048 175.533 175.510 0.118 0.000 0.970 174 N CA 0.348 53.458 53.050 0.100 0.000 0.940 174 N CB 0.870 39.426 38.487 0.115 0.000 1.128 174 N HN 0.679 nan 8.380 nan 0.000 0.503 175 G N 2.544 111.406 108.800 0.103 0.000 2.710 175 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.668 175 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.668 175 G C 0.602 175.574 174.900 0.120 0.000 1.320 175 G CA -0.153 45.023 45.100 0.127 0.000 0.860 175 G HN 0.709 nan 8.290 nan 0.000 0.538 176 I N -2.859 117.788 120.570 0.130 0.000 3.428 176 I HA 0.329 4.489 4.170 -0.018 0.000 0.286 176 I C 1.719 177.844 176.117 0.014 0.000 1.287 176 I CA 0.628 61.965 61.300 0.062 0.000 1.396 176 I CB -0.144 37.884 38.000 0.046 0.000 1.062 176 I HN 0.294 nan 8.210 nan 0.000 0.471 177 M N 1.151 120.764 119.600 0.021 0.000 2.405 177 M HA 0.188 4.657 4.480 -0.018 0.000 0.292 177 M C 1.972 178.290 176.300 0.031 0.000 1.111 177 M CA 0.315 55.575 55.300 -0.067 0.000 0.979 177 M CB -0.199 32.194 32.600 -0.344 0.000 1.426 177 M HN 0.453 nan 8.290 nan 0.000 0.509 178 S N -0.431 115.320 115.700 0.085 0.000 2.355 178 S HA -0.085 4.374 4.470 -0.018 0.000 0.222 178 S C 1.829 176.477 174.600 0.081 0.000 1.031 178 S CA 1.833 60.099 58.200 0.111 0.000 0.993 178 S CB -0.608 62.660 63.200 0.114 0.000 0.859 178 S HN 0.377 nan 8.310 nan 0.000 0.453 179 T N 2.391 116.976 114.554 0.051 0.000 2.812 179 T HA 0.248 4.587 4.350 -0.018 0.000 0.264 179 T C 2.233 176.951 174.700 0.029 0.000 1.042 179 T CA 1.139 63.262 62.100 0.038 0.000 1.140 179 T CB -0.696 68.187 68.868 0.026 0.000 0.870 179 T HN 0.588 nan 8.240 nan 0.000 0.445 180 A N 1.039 123.866 122.820 0.011 0.000 1.855 180 A HA -0.084 4.225 4.320 -0.018 0.000 0.215 180 A C 2.420 180.003 177.584 -0.002 0.000 1.191 180 A CA 1.678 53.712 52.037 -0.005 0.000 0.613 180 A CB -0.794 18.186 19.000 -0.033 0.000 0.829 180 A HN 0.760 nan 8.150 nan 0.000 0.442 181 C N -3.925 115.373 119.300 -0.004 0.000 3.385 181 C HA 0.618 5.068 4.460 -0.018 0.000 0.288 181 C C 1.509 176.520 174.990 0.035 0.000 1.429 181 C CA -0.050 58.969 59.018 0.000 0.000 1.778 181 C CB -0.317 27.400 27.740 -0.037 0.000 2.503 181 C HN 1.787 nan 8.230 nan 0.000 0.646 182 G N 2.281 111.126 108.800 0.074 0.000 2.176 182 G HA2 -0.112 3.837 3.960 -0.018 0.000 0.252 182 G HA3 -0.112 3.837 3.960 -0.018 0.000 0.252 182 G C -0.063 174.924 174.900 0.144 0.000 1.024 182 G CA 0.733 45.920 45.100 0.145 0.000 0.755 182 G HN 1.413 nan 8.290 nan 0.000 0.507 183 T N -0.798 113.832 114.554 0.127 0.000 2.833 183 T HA 0.709 5.048 4.350 -0.018 0.000 0.297 183 T C -2.235 172.608 174.700 0.239 0.000 1.015 183 T CA -1.645 60.542 62.100 0.146 0.000 0.963 183 T CB 3.513 72.497 68.868 0.193 0.000 0.955 183 T HN 0.163 nan 8.240 nan 0.000 0.449 184 P HA 0.546 nan 4.420 nan 0.000 0.278 184 P C 0.904 178.283 177.300 0.131 0.000 1.258 184 P CA 0.242 63.456 63.100 0.191 0.000 0.811 184 P CB 0.903 32.715 31.700 0.187 0.000 1.063 185 G N -0.569 108.290 108.800 0.099 0.000 2.179 185 G HA2 -0.232 3.717 3.960 -0.018 0.000 0.220 185 G HA3 -0.232 3.717 3.960 -0.018 0.000 0.220 185 G C -0.380 174.427 174.900 -0.154 0.000 0.990 185 G CA -0.437 44.645 45.100 -0.031 0.000 0.646 185 G HN 0.454 nan 8.290 nan 0.000 0.517 186 Y N 0.954 121.273 120.300 0.033 0.000 2.568 186 Y HA 0.488 5.026 4.550 -0.020 0.000 0.338 186 Y C 0.537 176.449 175.900 0.019 0.000 1.245 186 Y CA -0.147 57.965 58.100 0.021 0.000 1.667 186 Y CB 0.582 39.053 38.460 0.017 0.000 1.568 186 Y HN 0.080 nan 8.280 nan 0.000 0.471 187 V N 2.040 121.989 119.914 0.059 0.000 2.638 187 V HA 0.629 4.739 4.120 -0.018 0.000 0.306 187 V C 0.087 176.193 176.094 0.019 0.000 1.052 187 V CA -1.584 60.742 62.300 0.043 0.000 0.885 187 V CB 1.694 33.532 31.823 0.025 0.000 0.999 187 V HN 0.684 nan 8.190 nan 0.000 0.424 188 A N 6.889 129.722 122.820 0.022 0.000 2.531 188 A HA 0.357 4.666 4.320 -0.018 0.000 0.236 188 A C -0.792 176.789 177.584 -0.005 0.000 1.062 188 A CA -0.431 51.612 52.037 0.011 0.000 0.760 188 A CB -0.102 18.902 19.000 0.007 0.000 0.995 188 A HN 0.735 nan 8.150 nan 0.000 0.501 189 P HA -0.196 nan 4.420 nan 0.000 0.218 189 P C 0.977 178.266 177.300 -0.019 0.000 1.149 189 P CA 1.524 64.613 63.100 -0.018 0.000 0.817 189 P CB 0.082 31.772 31.700 -0.016 0.000 0.785 190 E N 0.269 120.459 120.200 -0.017 0.000 2.427 190 E HA -0.038 4.301 4.350 -0.018 0.000 0.196 190 E C 1.742 178.331 176.600 -0.018 0.000 1.028 190 E CA 0.630 57.019 56.400 -0.019 0.000 0.864 190 E CB -1.034 28.653 29.700 -0.022 0.000 0.813 190 E HN 0.109 nan 8.360 nan 0.000 0.514 191 V N 1.373 121.278 119.914 -0.016 0.000 2.346 191 V HA -0.048 4.061 4.120 -0.018 0.000 0.244 191 V C 1.596 177.689 176.094 -0.000 0.000 1.037 191 V CA 0.940 63.234 62.300 -0.010 0.000 1.029 191 V CB -0.251 31.567 31.823 -0.008 0.000 0.663 191 V HN 0.168 nan 8.190 nan 0.000 0.454 192 L N 0.071 121.286 121.223 -0.013 0.000 2.264 192 L HA 0.490 4.819 4.340 -0.018 0.000 0.289 192 L C 1.200 178.048 176.870 -0.036 0.000 1.044 192 L CA -0.098 54.727 54.840 -0.025 0.000 0.807 192 L CB 1.327 43.364 42.059 -0.037 0.000 1.192 192 L HN 0.131 nan 8.230 nan 0.000 0.425 193 A N 3.523 126.318 122.820 -0.041 0.000 2.067 193 A HA 0.021 4.331 4.320 -0.018 0.000 0.217 193 A C 0.651 178.194 177.584 -0.069 0.000 1.156 193 A CA 0.894 52.901 52.037 -0.050 0.000 0.683 193 A CB -0.003 18.965 19.000 -0.053 0.000 0.808 193 A HN 0.835 nan 8.150 nan 0.000 0.455 194 Q N -2.163 117.584 119.800 -0.089 0.000 2.630 194 Q HA 0.503 4.832 4.340 -0.018 0.000 0.295 194 Q C -1.361 174.547 176.000 -0.155 0.000 0.944 194 Q CA -1.133 54.600 55.803 -0.118 0.000 0.766 194 Q CB 0.687 29.349 28.738 -0.127 0.000 1.471 194 Q HN 0.058 nan 8.270 nan 0.000 0.416 195 K N 1.205 121.469 120.400 -0.227 0.000 2.485 195 K HA 0.071 4.380 4.320 -0.018 0.000 0.277 195 K C -1.733 174.638 176.600 -0.382 0.000 0.990 195 K CA -0.869 55.202 56.287 -0.361 0.000 0.994 195 K CB 0.404 32.543 32.500 -0.601 0.000 0.906 195 K HN 0.430 nan 8.250 nan 0.000 0.488 196 P HA -0.058 nan 4.420 nan 0.000 0.249 196 P C -1.133 176.174 177.300 0.012 0.000 1.241 196 P CA 0.581 63.632 63.100 -0.081 0.000 0.781 196 P CB -0.057 31.670 31.700 0.046 0.000 1.088 197 Y N -1.203 119.107 120.300 0.017 0.000 2.462 197 Y HA 0.756 5.295 4.550 -0.019 0.000 0.346 197 Y C -0.038 175.873 175.900 0.018 0.000 0.976 197 Y CA -1.524 56.599 58.100 0.039 0.000 1.044 197 Y CB 1.414 39.910 38.460 0.060 0.000 1.230 197 Y HN -0.071 nan 8.280 nan 0.000 0.455 198 S N 1.171 116.960 115.700 0.149 0.000 2.611 198 S HA 0.317 4.777 4.470 -0.018 0.000 0.270 198 S C -0.340 174.276 174.600 0.027 0.000 1.131 198 S CA -1.175 57.053 58.200 0.046 0.000 0.826 198 S CB 1.498 64.675 63.200 -0.038 0.000 1.095 198 S HN 0.763 nan 8.310 nan 0.000 0.461 199 K N 0.693 121.021 120.400 -0.121 0.000 2.032 199 K HA -0.077 4.232 4.320 -0.018 0.000 0.209 199 K C 2.389 178.997 176.600 0.013 0.000 1.048 199 K CA 1.708 57.799 56.287 -0.328 0.000 0.927 199 K CB -0.679 31.491 32.500 -0.549 0.000 0.712 199 K HN 0.694 nan 8.250 nan 0.000 0.441 200 A N 1.082 123.917 122.820 0.026 0.000 1.933 200 A HA -0.124 4.185 4.320 -0.018 0.000 0.218 200 A C 2.397 180.062 177.584 0.136 0.000 1.175 200 A CA 1.430 53.519 52.037 0.087 0.000 0.628 200 A CB -0.660 18.368 19.000 0.047 0.000 0.814 200 A HN 0.082 nan 8.150 nan 0.000 0.444 201 V N 0.609 120.586 119.914 0.103 0.000 2.343 201 V HA -0.253 3.856 4.120 -0.018 0.000 0.247 201 V C 2.182 178.417 176.094 0.235 0.000 1.051 201 V CA 2.295 64.677 62.300 0.137 0.000 1.036 201 V CB -0.835 31.033 31.823 0.075 0.000 0.654 201 V HN 0.490 nan 8.190 nan 0.000 0.451 202 D N -0.374 120.163 120.400 0.228 0.000 2.123 202 D HA -0.173 4.457 4.640 -0.018 0.000 0.196 202 D C 2.178 178.597 176.300 0.200 0.000 0.992 202 D CA 1.800 55.941 54.000 0.235 0.000 0.833 202 D CB -0.481 40.532 40.800 0.356 0.000 0.954 202 D HN 0.468 nan 8.370 nan 0.000 0.455 203 C N -0.200 119.237 119.300 0.229 0.000 2.429 203 C HA -0.133 4.316 4.460 -0.018 0.000 0.277 203 C C 2.487 177.560 174.990 0.138 0.000 1.262 203 C CA -0.119 59.002 59.018 0.171 0.000 1.733 203 C CB -1.311 26.540 27.740 0.184 0.000 2.010 203 C HN 0.514 nan 8.230 nan 0.000 0.483 204 W N 1.755 123.059 121.300 0.006 0.000 2.358 204 W HA -0.171 4.478 4.660 -0.018 0.000 0.303 204 W C 2.559 179.059 176.519 -0.032 0.000 1.208 204 W CA 1.981 59.306 57.345 -0.032 0.000 1.274 204 W CB -0.328 29.120 29.460 -0.020 0.000 1.138 204 W HN 0.187 nan 8.180 nan 0.000 0.515 205 S N 0.673 116.491 115.700 0.196 0.000 2.368 205 S HA -0.238 4.222 4.470 -0.018 0.000 0.225 205 S C 1.777 176.329 174.600 -0.080 0.000 1.030 205 S CA 1.750 59.978 58.200 0.047 0.000 0.999 205 S CB -0.598 62.674 63.200 0.120 0.000 0.844 205 S HN 0.284 nan 8.310 nan 0.000 0.459 206 I N 1.489 122.037 120.570 -0.038 0.000 2.226 206 I HA -0.162 3.997 4.170 -0.018 0.000 0.245 206 I C 2.690 178.765 176.117 -0.070 0.000 1.100 206 I CA 1.111 62.397 61.300 -0.024 0.000 1.374 206 I CB -0.934 37.079 38.000 0.022 0.000 1.057 206 I HN 0.366 nan 8.210 nan 0.000 0.413 207 G N 0.683 109.361 108.800 -0.204 0.000 2.476 207 G HA2 -0.218 3.732 3.960 -0.018 0.000 0.218 207 G HA3 -0.218 3.732 3.960 -0.018 0.000 0.218 207 G C 1.703 176.412 174.900 -0.318 0.000 1.164 207 G CA 1.120 46.026 45.100 -0.323 0.000 0.768 207 G HN 0.261 nan 8.290 nan 0.000 0.560 208 V N 1.052 120.682 119.914 -0.473 0.000 2.343 208 V HA -0.132 3.977 4.120 -0.018 0.000 0.247 208 V C 2.791 178.835 176.094 -0.084 0.000 1.051 208 V CA 1.562 63.621 62.300 -0.402 0.000 1.036 208 V CB -0.365 31.122 31.823 -0.559 0.000 0.654 208 V HN 0.400 nan 8.190 nan 0.000 0.451 209 I N 0.029 120.588 120.570 -0.018 0.000 2.226 209 I HA -0.221 3.938 4.170 -0.018 0.000 0.245 209 I C 2.524 178.770 176.117 0.215 0.000 1.100 209 I CA 1.763 63.150 61.300 0.145 0.000 1.374 209 I CB -0.657 37.427 38.000 0.140 0.000 1.057 209 I HN 0.315 nan 8.210 nan 0.000 0.413 210 T N -0.087 114.567 114.554 0.167 0.000 2.746 210 T HA -0.265 4.074 4.350 -0.018 0.000 0.267 210 T C 1.774 176.606 174.700 0.220 0.000 1.039 210 T CA 1.544 63.777 62.100 0.222 0.000 1.142 210 T CB -0.527 68.502 68.868 0.268 0.000 0.866 210 T HN 0.361 nan 8.240 nan 0.000 0.444 211 Y N 1.534 121.879 120.300 0.076 0.000 2.128 211 Y HA -0.186 4.354 4.550 -0.016 0.000 0.284 211 Y C 2.073 178.040 175.900 0.112 0.000 1.154 211 Y CA 1.314 59.508 58.100 0.158 0.000 1.149 211 Y CB -0.380 38.066 38.460 -0.024 0.000 0.976 211 Y HN 0.147 nan 8.280 nan 0.000 0.505 212 I N -0.194 120.568 120.570 0.321 0.000 2.286 212 I HA -0.328 3.831 4.170 -0.018 0.000 0.248 212 I C 2.245 178.538 176.117 0.293 0.000 1.115 212 I CA 1.123 62.561 61.300 0.229 0.000 1.392 212 I CB -0.445 37.677 38.000 0.203 0.000 1.065 212 I HN 0.257 nan 8.210 nan 0.000 0.418 213 L N 0.155 121.611 121.223 0.389 0.000 2.187 213 L HA -0.187 4.142 4.340 -0.018 0.000 0.213 213 L C 2.088 179.077 176.870 0.198 0.000 1.100 213 L CA 1.198 56.226 54.840 0.313 0.000 0.765 213 L CB -0.267 41.929 42.059 0.228 0.000 0.904 213 L HN 0.335 nan 8.230 nan 0.000 0.437 214 L N -1.501 119.703 121.223 -0.033 0.000 2.585 214 L HA 0.011 4.340 4.340 -0.018 0.000 0.226 214 L C 1.804 178.297 176.870 -0.628 0.000 1.113 214 L CA 0.018 54.681 54.840 -0.295 0.000 0.876 214 L CB 0.137 41.944 42.059 -0.419 0.000 1.072 214 L HN 0.502 nan 8.230 nan 0.000 0.468 215 C N -4.470 114.483 119.300 -0.579 0.000 4.049 215 C HA 0.579 5.029 4.460 -0.018 0.000 0.493 215 C C 1.549 176.349 174.990 -0.318 0.000 1.535 215 C CA 0.195 58.827 59.018 -0.643 0.000 2.218 215 C CB 0.547 27.586 27.740 -1.169 0.000 3.323 215 C HN 0.538 nan 8.230 nan 0.000 0.654 216 G N 0.839 109.526 108.800 -0.189 0.000 2.157 216 G HA2 -0.128 3.821 3.960 -0.018 0.000 0.248 216 G HA3 -0.128 3.821 3.960 -0.018 0.000 0.248 216 G C -0.311 174.590 174.900 0.001 0.000 0.979 216 G CA 0.891 45.951 45.100 -0.067 0.000 0.650 216 G HN 1.698 nan 8.290 nan 0.000 0.529 217 Y N -1.655 118.593 120.300 -0.086 0.000 2.562 217 Y HA 0.831 5.371 4.550 -0.018 0.000 0.345 217 Y C -2.818 173.100 175.900 0.030 0.000 1.045 217 Y CA -2.935 55.033 58.100 -0.219 0.000 1.028 217 Y CB 1.173 39.388 38.460 -0.407 0.000 1.297 217 Y HN 0.070 nan 8.280 nan 0.000 0.463 218 P HA 0.223 nan 4.420 nan 0.000 0.276 218 P C -2.769 174.541 177.300 0.015 0.000 1.244 218 P CA -1.760 61.363 63.100 0.038 0.000 0.801 218 P CB 0.780 32.486 31.700 0.010 0.000 1.006 219 P HA 0.015 nan 4.420 nan 0.000 0.265 219 P C -0.113 177.099 177.300 -0.147 0.000 1.193 219 P CA 0.406 63.052 63.100 -0.757 0.000 0.765 219 P CB -0.320 30.792 31.700 -0.980 0.000 0.823 220 F N -0.369 119.615 119.950 0.058 0.000 3.093 220 F HA -0.247 4.270 4.527 -0.017 0.000 0.287 220 F C 1.378 177.245 175.800 0.112 0.000 0.882 220 F CA 0.384 58.421 58.000 0.062 0.000 1.063 220 F CB -3.137 35.857 39.000 -0.009 0.000 1.097 220 F HN 0.349 nan 8.300 nan 0.000 0.604 221 Y N 1.045 121.434 120.300 0.148 0.000 2.181 221 Y HA -0.224 4.317 4.550 -0.015 0.000 0.284 221 Y C 1.913 177.837 175.900 0.042 0.000 1.179 221 Y CA 2.639 60.790 58.100 0.084 0.000 1.179 221 Y CB -0.175 38.329 38.460 0.074 0.000 0.973 221 Y HN 0.428 nan 8.280 nan 0.000 0.519 222 E N 0.249 120.442 120.200 -0.012 0.000 2.465 222 E HA -0.002 4.338 4.350 -0.018 0.000 0.191 222 E C 0.042 176.609 176.600 -0.056 0.000 1.053 222 E CA -0.116 56.208 56.400 -0.128 0.000 0.869 222 E CB 0.122 29.789 29.700 -0.056 0.000 0.977 222 E HN 0.430 nan 8.360 nan 0.000 0.483 223 E N 0.970 121.173 120.200 0.006 0.000 2.318 223 E HA 0.097 4.437 4.350 -0.018 0.000 0.265 223 E C 0.093 176.673 176.600 -0.034 0.000 1.069 223 E CA -0.169 56.229 56.400 -0.003 0.000 0.893 223 E CB 1.224 30.929 29.700 0.007 0.000 1.076 223 E HN -0.127 nan 8.360 nan 0.000 0.414 224 T N 0.327 114.857 114.554 -0.039 0.000 2.856 224 T HA -0.063 4.277 4.350 -0.018 0.000 0.306 224 T C 1.358 176.046 174.700 -0.019 0.000 1.062 224 T CA 0.121 62.198 62.100 -0.038 0.000 1.083 224 T CB 0.502 69.347 68.868 -0.038 0.000 0.984 224 T HN 0.553 nan 8.240 nan 0.000 0.542 225 E N 1.565 121.757 120.200 -0.013 0.000 2.097 225 E HA -0.155 4.185 4.350 -0.018 0.000 0.196 225 E C 2.122 178.737 176.600 0.025 0.000 1.000 225 E CA 1.626 58.034 56.400 0.012 0.000 0.804 225 E CB -0.271 29.429 29.700 0.000 0.000 0.740 225 E HN 0.638 nan 8.360 nan 0.000 0.454 226 S N -0.241 115.453 115.700 -0.010 0.000 2.368 226 S HA -0.173 4.287 4.470 -0.018 0.000 0.224 226 S C 1.877 176.487 174.600 0.017 0.000 1.029 226 S CA 1.636 59.825 58.200 -0.019 0.000 0.988 226 S CB -0.133 63.036 63.200 -0.053 0.000 0.838 226 S HN 0.102 nan 8.310 nan 0.000 0.462 227 K N 0.943 121.332 120.400 -0.018 0.000 2.103 227 K HA 0.096 4.405 4.320 -0.018 0.000 0.204 227 K C 1.951 178.496 176.600 -0.092 0.000 1.052 227 K CA 1.022 57.273 56.287 -0.060 0.000 0.945 227 K CB -0.783 31.667 32.500 -0.082 0.000 0.722 227 K HN 0.349 nan 8.250 nan 0.000 0.443 228 L N 0.355 121.551 121.223 -0.044 0.000 2.012 228 L HA -0.094 4.236 4.340 -0.018 0.000 0.210 228 L C 2.018 178.877 176.870 -0.018 0.000 1.073 228 L CA 1.771 56.588 54.840 -0.038 0.000 0.748 228 L CB -0.820 41.276 42.059 0.063 0.000 0.891 228 L HN 0.311 nan 8.230 nan 0.000 0.431 229 F N 0.607 120.505 119.950 -0.087 0.000 2.091 229 F HA -0.286 4.236 4.527 -0.008 0.000 0.299 229 F C 2.314 178.037 175.800 -0.129 0.000 1.103 229 F CA 2.274 60.221 58.000 -0.089 0.000 1.228 229 F CB -0.205 38.749 39.000 -0.077 0.000 0.984 229 F HN 0.259 nan 8.300 nan 0.000 0.477 230 E N -0.164 120.061 120.200 0.040 0.000 2.051 230 E HA -0.203 4.136 4.350 -0.018 0.000 0.192 230 E C 2.120 178.557 176.600 -0.272 0.000 0.991 230 E CA 1.141 57.487 56.400 -0.089 0.000 0.799 230 E CB -0.124 29.550 29.700 -0.044 0.000 0.748 230 E HN 0.239 nan 8.360 nan 0.000 0.449 231 K N 0.698 120.875 120.400 -0.372 0.000 2.097 231 K HA -0.063 4.247 4.320 -0.018 0.000 0.205 231 K C 2.086 178.390 176.600 -0.493 0.000 1.050 231 K CA 0.766 56.676 56.287 -0.628 0.000 0.938 231 K CB -0.272 31.472 32.500 -1.260 0.000 0.718 231 K HN 0.222 nan 8.250 nan 0.000 0.442 232 I N 0.847 121.243 120.570 -0.290 0.000 2.226 232 I HA -0.281 3.878 4.170 -0.018 0.000 0.245 232 I C 2.187 178.188 176.117 -0.193 0.000 1.100 232 I CA 1.328 62.571 61.300 -0.096 0.000 1.374 232 I CB -0.144 37.855 38.000 -0.001 0.000 1.057 232 I HN 0.126 nan 8.210 nan 0.000 0.413 233 K N 0.326 120.526 120.400 -0.334 0.000 2.148 233 K HA -0.200 4.110 4.320 -0.018 0.000 0.204 233 K C 2.074 178.500 176.600 -0.291 0.000 1.050 233 K CA 1.117 57.212 56.287 -0.319 0.000 0.942 233 K CB -0.071 32.203 32.500 -0.377 0.000 0.724 233 K HN 0.293 nan 8.250 nan 0.000 0.446 234 E N -0.035 119.956 120.200 -0.348 0.000 2.072 234 E HA -0.145 4.194 4.350 -0.018 0.000 0.191 234 E C 0.815 177.027 176.600 -0.647 0.000 0.985 234 E CA 1.100 57.218 56.400 -0.471 0.000 0.801 234 E CB 0.058 29.498 29.700 -0.433 0.000 0.750 234 E HN 0.382 nan 8.360 nan 0.000 0.452 235 G N 0.299 108.810 108.800 -0.483 0.000 2.147 235 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.244 235 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.244 235 G C -0.499 174.266 174.900 -0.225 0.000 1.005 235 G CA 0.433 45.349 45.100 -0.308 0.000 0.713 235 G HN 0.235 nan 8.290 nan 0.000 0.515 236 Y N 0.511 120.721 120.300 -0.150 0.000 2.724 236 Y HA 0.516 5.055 4.550 -0.017 0.000 0.332 236 Y C 0.915 176.795 175.900 -0.034 0.000 1.276 236 Y CA -1.908 56.167 58.100 -0.042 0.000 1.597 236 Y CB -0.703 37.743 38.460 -0.022 0.000 1.584 236 Y HN 0.294 nan 8.280 nan 0.000 0.478 237 Y N 0.804 121.187 120.300 0.137 0.000 2.480 237 Y HA 0.160 4.700 4.550 -0.018 0.000 0.338 237 Y C 0.850 176.480 175.900 -0.451 0.000 1.220 237 Y CA 0.041 57.984 58.100 -0.260 0.000 1.430 237 Y CB 0.698 38.897 38.460 -0.436 0.000 1.311 237 Y HN 0.391 nan 8.280 nan 0.000 0.575 238 E N 1.908 121.718 120.200 -0.650 0.000 2.244 238 E HA 0.452 4.791 4.350 -0.018 0.000 0.266 238 E C -1.638 174.373 176.600 -0.981 0.000 0.914 238 E CA -0.813 55.268 56.400 -0.532 0.000 0.794 238 E CB 1.559 31.143 29.700 -0.194 0.000 1.210 238 E HN 0.383 nan 8.360 nan 0.000 0.414 239 F N 1.284 121.051 119.950 -0.306 0.000 2.809 239 F HA 0.243 4.760 4.527 -0.016 0.000 0.369 239 F C -0.245 175.493 175.800 -0.103 0.000 1.225 239 F CA -0.843 56.683 58.000 -0.790 0.000 1.201 239 F CB 0.976 39.416 39.000 -0.934 0.000 1.527 239 F HN 0.248 nan 8.300 nan 0.000 0.565 240 E N 0.625 121.029 120.200 0.339 0.000 2.383 240 E HA 0.342 4.682 4.350 -0.018 0.000 0.264 240 E C -0.045 176.873 176.600 0.531 0.000 1.050 240 E CA -0.099 56.571 56.400 0.450 0.000 0.896 240 E CB 0.636 30.646 29.700 0.518 0.000 0.982 240 E HN 0.294 nan 8.360 nan 0.000 0.424 241 S N 3.399 119.272 115.700 0.288 0.000 2.584 241 S HA 0.155 4.615 4.470 -0.018 0.000 0.273 241 S C -1.498 173.065 174.600 -0.061 0.000 1.311 241 S CA -1.042 57.236 58.200 0.130 0.000 1.034 241 S CB 0.718 63.960 63.200 0.070 0.000 0.939 241 S HN 0.534 nan 8.310 nan 0.000 0.513 242 P HA 0.104 nan 4.420 nan 0.000 0.240 242 P C 0.816 177.997 177.300 -0.198 0.000 1.190 242 P CA 0.450 63.390 63.100 -0.267 0.000 0.781 242 P CB -0.006 31.494 31.700 -0.333 0.000 0.931 243 F N -0.981 119.068 119.950 0.165 0.000 2.087 243 F HA -0.126 4.391 4.527 -0.017 0.000 0.299 243 F C 1.718 177.463 175.800 -0.091 0.000 1.100 243 F CA 1.258 59.300 58.000 0.070 0.000 1.226 243 F CB -1.754 37.390 39.000 0.239 0.000 0.983 243 F HN -0.034 nan 8.300 nan 0.000 0.479 244 W N 0.096 121.533 121.300 0.228 0.000 3.278 244 W HA 0.129 4.778 4.660 -0.019 0.000 0.308 244 W C 1.495 178.050 176.519 0.061 0.000 1.253 244 W CA -0.233 57.188 57.345 0.126 0.000 1.759 244 W CB -0.460 29.110 29.460 0.183 0.000 1.093 244 W HN -0.130 nan 8.180 nan 0.000 0.648 245 D N 0.387 120.902 120.400 0.192 0.000 2.133 245 D HA -0.182 4.448 4.640 -0.018 0.000 0.195 245 D C 1.115 177.463 176.300 0.080 0.000 0.997 245 D CA 1.549 55.617 54.000 0.115 0.000 0.840 245 D CB -0.183 40.648 40.800 0.052 0.000 0.947 245 D HN 0.128 nan 8.370 nan 0.000 0.452 246 D N -0.211 120.219 120.400 0.050 0.000 2.358 246 D HA 0.058 4.687 4.640 -0.018 0.000 0.224 246 D C 0.321 176.638 176.300 0.028 0.000 1.123 246 D CA -0.148 53.870 54.000 0.030 0.000 0.833 246 D CB 0.763 41.570 40.800 0.012 0.000 0.946 246 D HN 0.159 nan 8.370 nan 0.000 0.505 247 I N 1.568 122.170 120.570 0.054 0.000 2.440 247 I HA 0.058 4.218 4.170 -0.018 0.000 0.294 247 I C 1.234 177.386 176.117 0.059 0.000 0.995 247 I CA -0.688 60.644 61.300 0.054 0.000 1.306 247 I CB 1.264 39.329 38.000 0.108 0.000 1.407 247 I HN -0.139 nan 8.210 nan 0.000 0.501 248 S N 3.729 119.456 115.700 0.046 0.000 2.568 248 S HA 0.014 4.473 4.470 -0.018 0.000 0.282 248 S C 1.031 175.612 174.600 -0.032 0.000 1.338 248 S CA -0.289 57.933 58.200 0.037 0.000 1.045 248 S CB 1.332 64.592 63.200 0.100 0.000 0.873 248 S HN 0.628 nan 8.310 nan 0.000 0.516 249 E N 2.085 122.271 120.200 -0.023 0.000 2.118 249 E HA -0.142 4.197 4.350 -0.018 0.000 0.195 249 E C 2.018 178.585 176.600 -0.054 0.000 0.992 249 E CA 1.814 58.176 56.400 -0.064 0.000 0.804 249 E CB -0.761 28.927 29.700 -0.020 0.000 0.741 249 E HN 0.706 nan 8.360 nan 0.000 0.458 250 S N -0.827 114.892 115.700 0.031 0.000 2.370 250 S HA -0.154 4.305 4.470 -0.018 0.000 0.226 250 S C 2.009 176.576 174.600 -0.054 0.000 1.033 250 S CA 1.493 59.775 58.200 0.137 0.000 1.011 250 S CB -0.580 62.785 63.200 0.275 0.000 0.852 250 S HN 0.472 nan 8.310 nan 0.000 0.457 251 A N 1.242 123.824 122.820 -0.396 0.000 1.902 251 A HA -0.118 4.191 4.320 -0.018 0.000 0.217 251 A C 2.114 179.373 177.584 -0.542 0.000 1.181 251 A CA 1.754 53.208 52.037 -0.973 0.000 0.623 251 A CB -0.569 17.939 19.000 -0.819 0.000 0.818 251 A HN 0.635 nan 8.150 nan 0.000 0.443 252 K N -0.636 119.493 120.400 -0.451 0.000 2.057 252 K HA -0.165 4.145 4.320 -0.018 0.000 0.206 252 K C 1.838 178.192 176.600 -0.412 0.000 1.050 252 K CA 1.512 57.380 56.287 -0.698 0.000 0.935 252 K CB -0.250 31.607 32.500 -1.072 0.000 0.715 252 K HN 0.630 nan 8.250 nan 0.000 0.439 253 D N 0.372 120.648 120.400 -0.208 0.000 2.092 253 D HA -0.212 4.417 4.640 -0.018 0.000 0.193 253 D C 1.726 178.022 176.300 -0.006 0.000 0.994 253 D CA 1.045 55.033 54.000 -0.020 0.000 0.828 253 D CB -0.058 40.865 40.800 0.204 0.000 0.963 253 D HN 0.129 nan 8.370 nan 0.000 0.450 254 F N 0.946 120.700 119.950 -0.327 0.000 2.043 254 F HA -0.173 4.343 4.527 -0.017 0.000 0.297 254 F C 2.028 177.615 175.800 -0.356 0.000 1.121 254 F CA 1.600 59.243 58.000 -0.596 0.000 1.199 254 F CB -0.484 38.046 39.000 -0.782 0.000 0.968 254 F HN 0.037 nan 8.300 nan 0.000 0.478 255 I N -0.496 119.889 120.570 -0.308 0.000 2.163 255 I HA -0.408 3.751 4.170 -0.018 0.000 0.243 255 I C 2.540 178.454 176.117 -0.339 0.000 1.085 255 I CA 1.532 62.650 61.300 -0.303 0.000 1.347 255 I CB -0.809 37.161 38.000 -0.050 0.000 1.044 255 I HN 0.292 nan 8.210 nan 0.000 0.408 256 C N -0.293 118.860 119.300 -0.244 0.000 2.419 256 C HA -0.158 4.292 4.460 -0.018 0.000 0.281 256 C C 2.705 177.480 174.990 -0.359 0.000 1.336 256 C CA 0.484 59.365 59.018 -0.227 0.000 1.770 256 C CB -1.502 26.156 27.740 -0.137 0.000 1.929 256 C HN 0.490 nan 8.230 nan 0.000 0.509 257 H N -0.030 118.763 119.070 -0.461 0.000 2.462 257 H HA 0.059 4.604 4.556 -0.018 0.000 0.292 257 H C 2.116 177.108 175.328 -0.560 0.000 1.049 257 H CA 1.127 56.759 56.048 -0.693 0.000 1.334 257 H CB -0.027 28.839 29.762 -1.493 0.000 1.404 257 H HN 0.489 nan 8.280 nan 0.000 0.544 258 L N -0.071 120.896 121.223 -0.428 0.000 2.249 258 L HA -0.007 4.322 4.340 -0.018 0.000 0.207 258 L C 2.161 178.915 176.870 -0.194 0.000 1.090 258 L CA 0.288 54.959 54.840 -0.281 0.000 0.802 258 L CB -0.004 41.814 42.059 -0.401 0.000 0.947 258 L HN 0.130 nan 8.230 nan 0.000 0.453 259 L N -0.089 120.949 121.223 -0.309 0.000 2.552 259 L HA -0.041 4.289 4.340 -0.018 0.000 0.227 259 L C 0.792 177.735 176.870 0.122 0.000 1.146 259 L CA -0.203 54.462 54.840 -0.292 0.000 0.858 259 L CB -0.371 41.203 42.059 -0.808 0.000 0.969 259 L HN 0.174 nan 8.230 nan 0.000 0.451 260 E N 2.332 122.562 120.200 0.050 0.000 3.025 260 E HA -0.203 4.137 4.350 -0.018 0.000 0.248 260 E C 1.277 177.965 176.600 0.148 0.000 0.938 260 E CA 0.394 56.845 56.400 0.085 0.000 0.958 260 E CB 0.538 30.259 29.700 0.035 0.000 0.898 260 E HN 0.335 nan 8.360 nan 0.000 0.537 261 K N 3.079 123.550 120.400 0.117 0.000 2.147 261 K HA -0.176 4.134 4.320 -0.018 0.000 0.205 261 K C 0.343 176.938 176.600 -0.008 0.000 1.049 261 K CA 1.239 57.553 56.287 0.045 0.000 0.936 261 K CB 0.019 32.502 32.500 -0.028 0.000 0.722 261 K HN 0.403 nan 8.250 nan 0.000 0.446 262 D N 2.326 122.733 120.400 0.011 0.000 2.352 262 D HA 0.102 4.731 4.640 -0.018 0.000 0.245 262 D C -1.630 174.685 176.300 0.025 0.000 1.224 262 D CA -2.721 51.281 54.000 0.004 0.000 0.879 262 D CB 1.515 42.324 40.800 0.015 0.000 1.057 262 D HN -0.017 nan 8.370 nan 0.000 0.491 263 P HA -0.143 nan 4.420 nan 0.000 0.219 263 P C 0.527 177.852 177.300 0.041 0.000 1.146 263 P CA 1.109 64.221 63.100 0.020 0.000 0.808 263 P CB 0.305 31.996 31.700 -0.016 0.000 0.779 264 N N -0.563 118.156 118.700 0.033 0.000 2.300 264 N HA -0.086 4.644 4.740 -0.018 0.000 0.179 264 N C 1.584 177.137 175.510 0.071 0.000 1.016 264 N CA 0.523 53.598 53.050 0.042 0.000 0.876 264 N CB -0.133 38.370 38.487 0.027 0.000 0.979 264 N HN 0.094 nan 8.380 nan 0.000 0.432 265 E N 0.784 121.034 120.200 0.082 0.000 2.318 265 E HA 0.010 4.350 4.350 -0.018 0.000 0.193 265 E C 0.472 177.179 176.600 0.178 0.000 0.998 265 E CA 0.059 56.532 56.400 0.122 0.000 0.859 265 E CB 0.113 29.876 29.700 0.104 0.000 0.812 265 E HN 0.285 nan 8.360 nan 0.000 0.492 266 R N 0.647 121.238 120.500 0.151 0.000 2.640 266 R HA -0.017 4.312 4.340 -0.018 0.000 0.270 266 R C -0.300 176.168 176.300 0.280 0.000 1.024 266 R CA 0.016 56.222 56.100 0.176 0.000 1.085 266 R CB 0.223 30.610 30.300 0.144 0.000 0.963 266 R HN 0.034 nan 8.270 nan 0.000 0.426 267 Y N 2.552 122.896 120.300 0.074 0.000 2.712 267 Y HA -0.090 4.449 4.550 -0.018 0.000 0.333 267 Y C 1.408 177.344 175.900 0.060 0.000 1.225 267 Y CA -0.109 58.021 58.100 0.049 0.000 1.499 267 Y CB 0.669 39.131 38.460 0.004 0.000 1.288 267 Y HN 0.675 nan 8.280 nan 0.000 0.575 268 T N -1.266 113.392 114.554 0.172 0.000 2.788 268 T HA 0.012 4.352 4.350 -0.018 0.000 0.287 268 T C 1.089 175.874 174.700 0.141 0.000 1.007 268 T CA -1.016 61.171 62.100 0.146 0.000 1.005 268 T CB 0.873 69.801 68.868 0.100 0.000 1.012 268 T HN 0.867 nan 8.240 nan 0.000 0.530 269 C N 0.222 119.612 119.300 0.150 0.000 2.429 269 C HA -0.030 4.420 4.460 -0.018 0.000 0.277 269 C C 2.790 177.837 174.990 0.094 0.000 1.262 269 C CA 1.085 60.171 59.018 0.113 0.000 1.733 269 C CB -1.435 26.330 27.740 0.041 0.000 2.010 269 C HN 1.128 nan 8.230 nan 0.000 0.483 270 E N 1.101 121.345 120.200 0.073 0.000 2.058 270 E HA -0.308 4.031 4.350 -0.018 0.000 0.194 270 E C 2.086 178.686 176.600 0.000 0.000 0.997 270 E CA 1.711 58.137 56.400 0.043 0.000 0.801 270 E CB -0.078 29.644 29.700 0.037 0.000 0.746 270 E HN 0.502 nan 8.360 nan 0.000 0.450 271 K N 0.501 120.859 120.400 -0.070 0.000 2.057 271 K HA -0.051 4.258 4.320 -0.018 0.000 0.206 271 K C 1.796 178.267 176.600 -0.215 0.000 1.050 271 K CA 1.394 57.524 56.287 -0.261 0.000 0.935 271 K CB -0.432 31.759 32.500 -0.516 0.000 0.715 271 K HN 0.187 nan 8.250 nan 0.000 0.439 272 A N 0.883 123.727 122.820 0.039 0.000 1.908 272 A HA -0.135 4.175 4.320 -0.018 0.000 0.218 272 A C 2.170 180.006 177.584 0.420 0.000 1.181 272 A CA 1.714 54.002 52.037 0.419 0.000 0.627 272 A CB -0.827 18.418 19.000 0.408 0.000 0.818 272 A HN 0.350 nan 8.150 nan 0.000 0.445 273 L N 0.512 121.872 121.223 0.228 0.000 2.261 273 L HA -0.156 4.173 4.340 -0.018 0.000 0.216 273 L C 2.591 179.535 176.870 0.123 0.000 1.114 273 L CA 1.396 56.332 54.840 0.159 0.000 0.777 273 L CB -0.224 41.893 42.059 0.096 0.000 0.910 273 L HN 0.627 nan 8.230 nan 0.000 0.440 274 S N -2.652 113.114 115.700 0.109 0.000 2.575 274 S HA -0.050 4.409 4.470 -0.018 0.000 0.215 274 S C 0.901 175.575 174.600 0.122 0.000 0.966 274 S CA -0.423 57.818 58.200 0.069 0.000 0.911 274 S CB -0.333 62.867 63.200 0.001 0.000 0.780 274 S HN 0.366 nan 8.310 nan 0.000 0.514 275 H N 2.903 122.069 119.070 0.160 0.000 2.764 275 H HA 0.212 4.757 4.556 -0.017 0.000 0.341 275 H C -1.928 173.500 175.328 0.166 0.000 1.072 275 H CA -1.161 55.037 56.048 0.251 0.000 1.444 275 H CB 1.371 31.471 29.762 0.564 0.000 1.458 275 H HN 0.020 nan 8.280 nan 0.000 0.572 276 P HA -0.193 nan 4.420 nan 0.000 0.217 276 P C 1.348 178.764 177.300 0.193 0.000 1.151 276 P CA 1.383 64.505 63.100 0.038 0.000 0.849 276 P CB -0.184 31.482 31.700 -0.058 0.000 0.787 277 W N -0.279 121.187 121.300 0.277 0.000 2.374 277 W HA -0.128 4.521 4.660 -0.017 0.000 0.288 277 W C 1.777 178.212 176.519 -0.139 0.000 1.218 277 W CA 1.283 58.654 57.345 0.044 0.000 1.245 277 W CB -0.325 29.103 29.460 -0.054 0.000 1.126 277 W HN -0.183 nan 8.180 nan 0.000 0.545 278 I N -0.777 119.747 120.570 -0.078 0.000 2.512 278 I HA -0.097 4.063 4.170 -0.018 0.000 0.247 278 I C 1.595 177.633 176.117 -0.132 0.000 1.094 278 I CA 1.559 62.726 61.300 -0.221 0.000 1.427 278 I CB -1.352 36.595 38.000 -0.088 0.000 1.149 278 I HN -0.140 nan 8.210 nan 0.000 0.438 279 D N 0.134 120.520 120.400 -0.024 0.000 2.355 279 D HA 0.092 4.721 4.640 -0.018 0.000 0.206 279 D C 1.253 177.533 176.300 -0.034 0.000 1.010 279 D CA 0.432 54.417 54.000 -0.025 0.000 0.875 279 D CB 0.477 41.284 40.800 0.011 0.000 0.966 279 D HN 0.247 nan 8.370 nan 0.000 0.512 280 G N -0.965 107.819 108.800 -0.027 0.000 2.849 280 G HA2 0.170 4.119 3.960 -0.018 0.000 0.174 280 G HA3 0.170 4.119 3.960 -0.018 0.000 0.174 280 G C 0.356 175.231 174.900 -0.041 0.000 1.370 280 G CA -0.438 44.647 45.100 -0.025 0.000 1.040 280 G HN 0.109 nan 8.290 nan 0.000 0.582 281 N N -0.233 118.457 118.700 -0.017 0.000 2.299 281 N HA 0.041 4.770 4.740 -0.018 0.000 0.246 281 N C 1.476 177.000 175.510 0.023 0.000 1.254 281 N CA 0.433 53.478 53.050 -0.009 0.000 0.879 281 N CB 0.797 39.279 38.487 -0.009 0.000 1.214 281 N HN 0.476 nan 8.380 nan 0.000 0.510 282 T N -2.395 112.188 114.554 0.049 0.000 3.067 282 T HA 0.200 4.540 4.350 -0.018 0.000 0.261 282 T C 1.019 175.830 174.700 0.185 0.000 1.110 282 T CA -0.161 62.017 62.100 0.130 0.000 1.113 282 T CB 0.223 69.211 68.868 0.200 0.000 0.917 282 T HN 0.096 nan 8.240 nan 0.000 0.499 283 A N 2.097 124.923 122.820 0.010 0.000 2.488 283 A HA 0.555 4.865 4.320 -0.018 0.000 0.249 283 A C 0.415 178.016 177.584 0.027 0.000 1.083 283 A CA -0.511 51.463 52.037 -0.104 0.000 0.768 283 A CB -0.200 18.351 19.000 -0.748 0.000 1.017 283 A HN 0.583 nan 8.150 nan 0.000 0.496 284 L N 2.212 123.495 121.223 0.099 0.000 2.456 284 L HA 0.266 4.595 4.340 -0.018 0.000 0.257 284 L C 0.920 177.788 176.870 -0.003 0.000 1.162 284 L CA -0.343 54.568 54.840 0.118 0.000 0.808 284 L CB 0.469 42.585 42.059 0.095 0.000 1.136 284 L HN 0.817 nan 8.230 nan 0.000 0.466 285 H N 0.451 119.489 119.070 -0.053 0.000 2.674 285 H HA 0.214 4.760 4.556 -0.018 0.000 0.274 285 H C -0.120 175.177 175.328 -0.052 0.000 1.121 285 H CA -0.371 55.636 56.048 -0.068 0.000 1.132 285 H CB 0.610 30.334 29.762 -0.062 0.000 1.606 285 H HN 0.468 nan 8.280 nan 0.000 0.558 286 R N 1.840 122.372 120.500 0.054 0.000 2.522 286 R HA -0.030 4.299 4.340 -0.018 0.000 0.284 286 R C -0.154 176.144 176.300 -0.004 0.000 1.032 286 R CA -0.120 55.994 56.100 0.023 0.000 1.049 286 R CB 0.450 30.760 30.300 0.017 0.000 0.956 286 R HN 0.129 nan 8.270 nan 0.000 0.422 287 D N 3.844 124.255 120.400 0.017 0.000 2.363 287 D HA -0.007 4.622 4.640 -0.018 0.000 0.263 287 D C 0.793 177.127 176.300 0.057 0.000 1.258 287 D CA -0.013 54.011 54.000 0.040 0.000 0.907 287 D CB 0.463 41.297 40.800 0.057 0.000 1.107 287 D HN 0.565 nan 8.370 nan 0.000 0.495 288 I N 1.415 122.023 120.570 0.063 0.000 4.025 288 I HA 0.171 4.330 4.170 -0.018 0.000 0.336 288 I C 1.118 177.336 176.117 0.168 0.000 1.390 288 I CA -0.674 60.667 61.300 0.068 0.000 1.099 288 I CB -0.174 37.814 38.000 -0.021 0.000 1.049 288 I HN 0.263 nan 8.210 nan 0.000 0.394 289 Y N 3.662 124.040 120.300 0.129 0.000 2.114 289 Y HA -0.087 4.453 4.550 -0.017 0.000 0.282 289 Y C -0.631 175.305 175.900 0.060 0.000 1.165 289 Y CA 2.359 60.534 58.100 0.126 0.000 1.148 289 Y CB -1.409 37.106 38.460 0.092 0.000 0.972 289 Y HN 0.187 nan 8.280 nan 0.000 0.504 290 P HA -0.220 nan 4.420 nan 0.000 0.215 290 P C 1.954 179.205 177.300 -0.081 0.000 1.157 290 P CA 2.516 65.619 63.100 0.005 0.000 0.874 290 P CB -0.158 31.591 31.700 0.082 0.000 0.790 291 S N -1.320 114.365 115.700 -0.026 0.000 2.357 291 S HA -0.081 4.378 4.470 -0.018 0.000 0.221 291 S C 1.905 176.492 174.600 -0.021 0.000 1.031 291 S CA 1.004 59.215 58.200 0.018 0.000 0.982 291 S CB -1.037 62.205 63.200 0.068 0.000 0.853 291 S HN -0.171 nan 8.310 nan 0.000 0.458 292 V N 2.533 122.402 119.914 -0.074 0.000 2.295 292 V HA -0.145 3.965 4.120 -0.018 0.000 0.246 292 V C 2.817 178.777 176.094 -0.222 0.000 1.049 292 V CA 2.075 64.311 62.300 -0.106 0.000 1.024 292 V CB -1.161 30.654 31.823 -0.014 0.000 0.648 292 V HN 0.766 nan 8.190 nan 0.000 0.447 293 S N 0.426 115.865 115.700 -0.435 0.000 2.370 293 S HA -0.228 4.232 4.470 -0.018 0.000 0.226 293 S C 1.980 176.414 174.600 -0.276 0.000 1.033 293 S CA 1.791 59.674 58.200 -0.528 0.000 1.011 293 S CB -0.681 61.857 63.200 -1.103 0.000 0.852 293 S HN 0.386 nan 8.310 nan 0.000 0.457 294 L N 1.569 122.680 121.223 -0.187 0.000 2.046 294 L HA -0.034 4.295 4.340 -0.018 0.000 0.208 294 L C 2.704 179.552 176.870 -0.037 0.000 1.077 294 L CA 1.808 56.605 54.840 -0.071 0.000 0.747 294 L CB -0.982 41.072 42.059 -0.008 0.000 0.896 294 L HN 0.220 nan 8.230 nan 0.000 0.432 295 Q N -0.288 119.493 119.800 -0.032 0.000 2.050 295 Q HA -0.157 4.172 4.340 -0.018 0.000 0.202 295 Q C 2.392 178.364 176.000 -0.048 0.000 0.980 295 Q CA 2.096 57.886 55.803 -0.022 0.000 0.840 295 Q CB -0.406 28.328 28.738 -0.006 0.000 0.898 295 Q HN 0.593 nan 8.270 nan 0.000 0.424 296 I N 0.989 121.472 120.570 -0.145 0.000 2.163 296 I HA -0.349 3.810 4.170 -0.018 0.000 0.243 296 I C 2.534 178.571 176.117 -0.134 0.000 1.085 296 I CA 1.394 62.511 61.300 -0.304 0.000 1.347 296 I CB -0.316 37.410 38.000 -0.456 0.000 1.044 296 I HN 0.278 nan 8.210 nan 0.000 0.408 297 Q N 0.486 120.231 119.800 -0.091 0.000 2.096 297 Q HA -0.233 4.096 4.340 -0.018 0.000 0.204 297 Q C 2.247 178.268 176.000 0.035 0.000 0.982 297 Q CA 1.465 57.255 55.803 -0.022 0.000 0.850 297 Q CB -0.101 28.621 28.738 -0.026 0.000 0.901 297 Q HN 0.486 nan 8.270 nan 0.000 0.422 298 K N 0.046 120.468 120.400 0.038 0.000 2.103 298 K HA -0.047 4.262 4.320 -0.018 0.000 0.204 298 K C 1.394 178.058 176.600 0.107 0.000 1.052 298 K CA 0.966 57.293 56.287 0.067 0.000 0.945 298 K CB 0.112 32.648 32.500 0.061 0.000 0.722 298 K HN 0.198 nan 8.250 nan 0.000 0.443 299 N N -0.402 118.372 118.700 0.124 0.000 2.368 299 N HA 0.032 4.762 4.740 -0.018 0.000 0.178 299 N C -0.175 175.422 175.510 0.146 0.000 1.076 299 N CA 0.242 53.360 53.050 0.113 0.000 0.889 299 N CB 0.293 38.681 38.487 -0.164 0.000 1.040 299 N HN -0.060 nan 8.380 nan 0.000 0.463 300 F N 1.654 121.555 119.950 -0.082 0.000 2.445 300 F HA 0.339 4.857 4.527 -0.015 0.000 0.359 300 F C 1.655 177.447 175.800 -0.014 0.000 1.101 300 F CA -1.159 56.798 58.000 -0.072 0.000 1.177 300 F CB 0.773 39.712 39.000 -0.102 0.000 1.110 300 F HN -0.023 nan 8.300 nan 0.000 0.522 301 A N 3.037 125.896 122.820 0.064 0.000 1.985 301 A HA -0.195 4.115 4.320 -0.018 0.000 0.223 301 A C 1.749 179.382 177.584 0.081 0.000 1.189 301 A CA 2.381 54.452 52.037 0.056 0.000 0.658 301 A CB -1.099 17.912 19.000 0.018 0.000 0.820 301 A HN 0.673 nan 8.150 nan 0.000 0.464 302 K N 0.000 120.467 120.400 0.112 0.000 2.780 302 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 302 K CA 0.000 56.349 56.287 0.104 0.000 0.838 302 K CB 0.000 32.559 32.500 0.098 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543