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 3k98_1_B DATA FIRST_RESID 9 DATA SEQUENCE DQPMEEEEVE TFAFQAEIAQ LMSLIINTFY SNKEIFLREL ISNSSDALDK DATA SEQUENCE IRYESLTDPS KLDSGKELHI NLIPNKQDRT LTIVDTGIGM TKADLINNLG DATA SEQUENCE TIAKSGTKAF MEALQAGADI SMIGQFGVGF YSAYLVAEKV TVITKHNDDE DATA SEQUENCE QYAWESSAGG SFTVRTDTGE PMGRGTKVIL HLKEDQTEYL EERRIKEIVK DATA SEQUENCE KHSQFIGYPI TLFVEKELEH H 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.301 176.300 0.002 0.000 2.045 9 D CA 0.000 54.001 54.000 0.002 0.000 0.868 9 D CB 0.000 40.801 40.800 0.002 0.000 0.688 10 Q N 1.580 121.382 119.800 0.003 0.000 2.227 10 Q HA 0.451 4.784 4.340 -0.011 0.000 0.245 10 Q C -2.009 173.994 176.000 0.004 0.000 0.926 10 Q CA -1.262 54.543 55.803 0.003 0.000 0.895 10 Q CB 0.939 29.679 28.738 0.003 0.000 1.230 10 Q HN 0.357 nan 8.270 nan 0.000 0.450 11 P HA 0.231 nan 4.420 nan 0.000 0.278 11 P C 0.182 177.486 177.300 0.006 0.000 1.238 11 P CA -0.207 62.896 63.100 0.005 0.000 0.794 11 P CB 0.904 32.607 31.700 0.006 0.000 0.955 12 M N 0.019 119.623 119.600 0.007 0.000 2.132 12 M HA -0.084 4.389 4.480 -0.011 0.000 0.263 12 M C 0.428 176.733 176.300 0.007 0.000 1.065 12 M CA 1.844 57.148 55.300 0.007 0.000 1.122 12 M CB -0.198 32.407 32.600 0.008 0.000 1.365 12 M HN 0.434 nan 8.290 nan 0.000 0.411 13 E N -0.315 119.890 120.200 0.009 0.000 2.317 13 E HA 0.374 4.718 4.350 -0.011 0.000 0.270 13 E C -1.231 175.376 176.600 0.012 0.000 0.885 13 E CA -0.416 55.990 56.400 0.011 0.000 0.760 13 E CB 2.172 31.881 29.700 0.014 0.000 1.227 13 E HN 0.024 nan 8.360 nan 0.000 0.434 14 E N 1.821 122.029 120.200 0.013 0.000 2.263 14 E HA 0.387 4.731 4.350 -0.011 0.000 0.268 14 E C -1.598 175.013 176.600 0.019 0.000 0.884 14 E CA -0.488 55.920 56.400 0.013 0.000 0.766 14 E CB 1.265 30.971 29.700 0.010 0.000 1.196 14 E HN 0.539 nan 8.360 nan 0.000 0.416 15 E N 3.340 123.553 120.200 0.022 0.000 2.388 15 E HA 0.261 4.605 4.350 -0.011 0.000 0.280 15 E C -1.145 175.473 176.600 0.030 0.000 1.019 15 E CA -0.916 55.504 56.400 0.032 0.000 0.806 15 E CB 1.201 30.927 29.700 0.042 0.000 1.246 15 E HN 0.170 nan 8.360 nan 0.000 0.443 16 E N 1.000 121.222 120.200 0.036 0.000 2.366 16 E HA 0.343 4.686 4.350 -0.011 0.000 0.266 16 E C -0.547 176.074 176.600 0.035 0.000 1.051 16 E CA -0.501 55.914 56.400 0.026 0.000 0.884 16 E CB 1.936 31.651 29.700 0.025 0.000 1.006 16 E HN 0.336 nan 8.360 nan 0.000 0.417 17 V N 2.582 122.502 119.914 0.010 0.000 2.531 17 V HA 0.224 4.338 4.120 -0.011 0.000 0.301 17 V C -0.413 175.661 176.094 -0.034 0.000 1.034 17 V CA -0.737 61.570 62.300 0.011 0.000 0.865 17 V CB 1.763 33.589 31.823 0.005 0.000 0.995 17 V HN 0.558 nan 8.190 nan 0.000 0.424 18 E N 2.058 122.242 120.200 -0.027 0.000 2.158 18 E HA 0.505 4.849 4.350 -0.011 0.000 0.271 18 E C -0.713 175.769 176.600 -0.196 0.000 0.911 18 E CA -0.498 55.813 56.400 -0.149 0.000 0.767 18 E CB 1.878 31.506 29.700 -0.120 0.000 1.120 18 E HN 0.626 nan 8.360 nan 0.000 0.405 19 T N 3.364 117.723 114.554 -0.325 0.000 2.771 19 T HA 0.356 4.700 4.350 -0.011 0.000 0.291 19 T C -0.724 173.606 174.700 -0.616 0.000 0.954 19 T CA -0.271 61.607 62.100 -0.370 0.000 1.045 19 T CB 0.090 68.793 68.868 -0.274 0.000 0.917 19 T HN 0.194 nan 8.240 nan 0.000 0.484 20 F N 1.693 121.180 119.950 -0.771 0.000 2.480 20 F HA 0.619 5.140 4.527 -0.010 0.000 0.329 20 F C 0.647 175.938 175.800 -0.849 0.000 1.091 20 F CA -1.150 56.340 58.000 -0.850 0.000 0.972 20 F CB 1.163 39.449 39.000 -1.190 0.000 1.150 20 F HN 0.568 nan 8.300 nan 0.000 0.467 21 A N 3.231 125.877 122.820 -0.289 0.000 2.401 21 A HA 0.478 4.791 4.320 -0.011 0.000 0.259 21 A C -0.650 176.887 177.584 -0.078 0.000 1.103 21 A CA -0.348 51.587 52.037 -0.171 0.000 0.789 21 A CB -0.191 18.779 19.000 -0.050 0.000 1.035 21 A HN 0.536 nan 8.150 nan 0.000 0.491 22 F N 1.120 121.137 119.950 0.113 0.000 2.553 22 F HA 0.084 4.604 4.527 -0.011 0.000 0.356 22 F C 1.432 177.309 175.800 0.127 0.000 1.142 22 F CA 0.757 58.888 58.000 0.219 0.000 1.322 22 F CB 0.566 39.691 39.000 0.209 0.000 1.126 22 F HN 0.597 nan 8.300 nan 0.000 0.599 23 Q N 2.226 122.236 119.800 0.351 0.000 2.361 23 Q HA 0.089 4.423 4.340 -0.011 0.000 0.276 23 Q C 0.989 177.077 176.000 0.147 0.000 1.022 23 Q CA 0.365 56.285 55.803 0.196 0.000 0.898 23 Q CB 1.281 30.116 28.738 0.161 0.000 1.246 23 Q HN 0.900 nan 8.270 nan 0.000 0.410 24 A N 4.904 127.781 122.820 0.096 0.000 1.903 24 A HA -0.273 4.041 4.320 -0.011 0.000 0.219 24 A C 1.719 179.319 177.584 0.027 0.000 1.191 24 A CA 2.271 54.344 52.037 0.060 0.000 0.638 24 A CB -0.403 18.623 19.000 0.044 0.000 0.823 24 A HN 0.919 nan 8.150 nan 0.000 0.451 25 E N -0.485 119.727 120.200 0.021 0.000 2.150 25 E HA -0.087 4.257 4.350 -0.011 0.000 0.193 25 E C 1.826 178.392 176.600 -0.056 0.000 0.985 25 E CA 1.135 57.531 56.400 -0.006 0.000 0.814 25 E CB -0.229 29.478 29.700 0.012 0.000 0.752 25 E HN 0.727 nan 8.360 nan 0.000 0.466 26 I N 0.697 121.224 120.570 -0.072 0.000 2.439 26 I HA -0.190 3.974 4.170 -0.011 0.000 0.251 26 I C 2.399 178.341 176.117 -0.291 0.000 1.139 26 I CA 0.616 61.774 61.300 -0.236 0.000 1.438 26 I CB -0.263 37.612 38.000 -0.207 0.000 1.085 26 I HN 0.103 nan 8.210 nan 0.000 0.427 27 A N 0.620 123.365 122.820 -0.124 0.000 1.902 27 A HA -0.242 4.072 4.320 -0.011 0.000 0.217 27 A C 2.252 179.765 177.584 -0.118 0.000 1.181 27 A CA 1.517 53.486 52.037 -0.113 0.000 0.623 27 A CB -0.518 18.503 19.000 0.035 0.000 0.818 27 A HN 0.458 nan 8.150 nan 0.000 0.443 28 Q N -1.048 118.703 119.800 -0.081 0.000 2.079 28 Q HA -0.093 4.240 4.340 -0.011 0.000 0.200 28 Q C 2.098 178.049 176.000 -0.082 0.000 0.974 28 Q CA 1.306 57.071 55.803 -0.063 0.000 0.840 28 Q CB -0.351 28.363 28.738 -0.040 0.000 0.898 28 Q HN 0.607 nan 8.270 nan 0.000 0.430 29 L N 0.457 121.614 121.223 -0.111 0.000 1.989 29 L HA -0.187 4.147 4.340 -0.011 0.000 0.211 29 L C 2.126 178.933 176.870 -0.106 0.000 1.071 29 L CA 1.815 56.596 54.840 -0.099 0.000 0.749 29 L CB -0.333 41.649 42.059 -0.128 0.000 0.890 29 L HN 0.218 nan 8.230 nan 0.000 0.431 30 M N -1.291 118.183 119.600 -0.210 0.000 2.108 30 M HA -0.230 4.243 4.480 -0.011 0.000 0.261 30 M C 2.531 178.755 176.300 -0.128 0.000 1.066 30 M CA 2.007 57.173 55.300 -0.223 0.000 1.107 30 M CB -0.570 31.766 32.600 -0.440 0.000 1.356 30 M HN 0.467 nan 8.290 nan 0.000 0.406 31 S N 0.724 116.361 115.700 -0.105 0.000 2.356 31 S HA -0.093 4.371 4.470 -0.011 0.000 0.223 31 S C 1.812 176.407 174.600 -0.009 0.000 1.032 31 S CA 1.098 59.269 58.200 -0.048 0.000 1.005 31 S CB -0.242 62.934 63.200 -0.041 0.000 0.867 31 S HN 0.376 nan 8.310 nan 0.000 0.449 32 L N 0.890 122.109 121.223 -0.007 0.000 2.012 32 L HA -0.128 4.206 4.340 -0.011 0.000 0.210 32 L C 2.374 179.305 176.870 0.102 0.000 1.073 32 L CA 1.496 56.353 54.840 0.030 0.000 0.748 32 L CB -0.512 41.551 42.059 0.008 0.000 0.891 32 L HN 0.378 nan 8.230 nan 0.000 0.431 33 I N -0.385 120.245 120.570 0.099 0.000 2.226 33 I HA -0.329 3.834 4.170 -0.011 0.000 0.245 33 I C 2.354 178.568 176.117 0.162 0.000 1.100 33 I CA 1.525 62.921 61.300 0.160 0.000 1.374 33 I CB -0.156 37.915 38.000 0.118 0.000 1.057 33 I HN 0.214 nan 8.210 nan 0.000 0.413 34 I N 0.594 121.226 120.570 0.102 0.000 2.353 34 I HA -0.223 3.941 4.170 -0.011 0.000 0.248 34 I C 1.434 177.600 176.117 0.081 0.000 1.119 34 I CA 1.177 62.535 61.300 0.097 0.000 1.417 34 I CB -0.265 37.775 38.000 0.067 0.000 1.078 34 I HN 0.289 nan 8.210 nan 0.000 0.421 35 N N 0.005 118.741 118.700 0.060 0.000 2.230 35 N HA 0.104 4.838 4.740 -0.011 0.000 0.202 35 N C -0.262 175.259 175.510 0.017 0.000 1.119 35 N CA 0.314 53.386 53.050 0.037 0.000 0.851 35 N CB 0.771 39.270 38.487 0.020 0.000 0.990 35 N HN 0.170 nan 8.380 nan 0.000 0.497 36 T N 0.749 115.308 114.554 0.008 0.000 2.824 36 T HA 0.276 4.620 4.350 -0.011 0.000 0.282 36 T C -0.551 173.992 174.700 -0.262 0.000 0.993 36 T CA -0.577 61.439 62.100 -0.140 0.000 0.967 36 T CB 1.502 70.235 68.868 -0.225 0.000 0.960 36 T HN -0.007 nan 8.240 nan 0.000 0.441 37 F N 4.017 123.751 119.950 -0.360 0.000 2.495 37 F HA 0.474 4.995 4.527 -0.010 0.000 0.365 37 F C -1.125 174.337 175.800 -0.562 0.000 1.090 37 F CA -0.191 57.633 58.000 -0.293 0.000 1.235 37 F CB 0.200 39.103 39.000 -0.162 0.000 1.119 37 F HN 0.484 nan 8.300 nan 0.000 0.562 38 Y N 2.855 122.645 120.300 -0.849 0.000 2.512 38 Y HA 0.224 4.768 4.550 -0.010 0.000 0.348 38 Y C 0.967 176.310 175.900 -0.930 0.000 0.990 38 Y CA -0.543 57.182 58.100 -0.626 0.000 1.033 38 Y CB 2.009 40.308 38.460 -0.269 0.000 1.259 38 Y HN 0.542 nan 8.280 nan 0.000 0.461 39 S N -0.610 114.918 115.700 -0.288 0.000 2.470 39 S HA 0.005 4.469 4.470 -0.011 0.000 0.225 39 S C 0.410 175.002 174.600 -0.013 0.000 1.006 39 S CA 0.620 58.753 58.200 -0.112 0.000 0.934 39 S CB -0.269 63.002 63.200 0.119 0.000 0.778 39 S HN 0.735 nan 8.310 nan 0.000 0.517 40 N N 0.829 119.533 118.700 0.007 0.000 2.908 40 N HA 0.355 5.089 4.740 -0.011 0.000 0.316 40 N C 0.496 176.015 175.510 0.016 0.000 1.619 40 N CA -0.237 52.835 53.050 0.037 0.000 1.045 40 N CB 0.413 38.922 38.487 0.037 0.000 1.357 40 N HN 0.266 nan 8.380 nan 0.000 0.501 41 K N 0.200 120.628 120.400 0.048 0.000 2.362 41 K HA -0.164 4.150 4.320 -0.011 0.000 0.200 41 K C 1.163 177.814 176.600 0.084 0.000 1.046 41 K CA 0.893 57.213 56.287 0.054 0.000 0.952 41 K CB 0.125 32.675 32.500 0.084 0.000 0.753 41 K HN 0.541 nan 8.250 nan 0.000 0.466 42 E N 1.284 121.558 120.200 0.123 0.000 2.331 42 E HA -0.206 4.138 4.350 -0.011 0.000 0.199 42 E C 1.677 178.129 176.600 -0.246 0.000 1.008 42 E CA 1.132 57.562 56.400 0.051 0.000 0.843 42 E CB -0.745 29.073 29.700 0.197 0.000 0.761 42 E HN 0.564 nan 8.360 nan 0.000 0.507 43 I N -0.656 119.770 120.570 -0.240 0.000 3.001 43 I HA -0.079 4.085 4.170 -0.011 0.000 0.268 43 I C 2.196 178.103 176.117 -0.351 0.000 1.267 43 I CA 0.304 61.357 61.300 -0.412 0.000 1.472 43 I CB -0.690 37.106 38.000 -0.339 0.000 1.089 43 I HN 0.078 nan 8.210 nan 0.000 0.468 44 F N 1.357 121.136 119.950 -0.286 0.000 2.154 44 F HA -0.190 4.332 4.527 -0.010 0.000 0.301 44 F C 1.978 177.639 175.800 -0.232 0.000 1.087 44 F CA 1.368 59.206 58.000 -0.269 0.000 1.274 44 F CB -1.019 37.790 39.000 -0.318 0.000 1.009 44 F HN 0.129 nan 8.300 nan 0.000 0.485 45 L N 1.209 121.491 121.223 -1.567 0.000 2.056 45 L HA -0.075 4.258 4.340 -0.011 0.000 0.207 45 L C 2.818 179.408 176.870 -0.467 0.000 1.078 45 L CA 1.821 56.023 54.840 -1.063 0.000 0.749 45 L CB -0.985 40.456 42.059 -1.030 0.000 0.901 45 L HN 0.324 nan 8.230 nan 0.000 0.433 46 R N -0.653 119.602 120.500 -0.409 0.000 2.083 46 R HA -0.189 4.145 4.340 -0.011 0.000 0.237 46 R C 2.023 178.221 176.300 -0.171 0.000 1.137 46 R CA 1.760 57.721 56.100 -0.232 0.000 0.951 46 R CB -0.204 29.946 30.300 -0.251 0.000 0.851 46 R HN 0.391 nan 8.270 nan 0.000 0.434 47 E N 0.819 120.910 120.200 -0.182 0.000 2.077 47 E HA -0.171 4.173 4.350 -0.011 0.000 0.193 47 E C 2.157 178.711 176.600 -0.076 0.000 0.989 47 E CA 1.084 57.419 56.400 -0.109 0.000 0.800 47 E CB -0.257 29.384 29.700 -0.098 0.000 0.746 47 E HN 0.444 nan 8.360 nan 0.000 0.452 48 L N 0.395 121.565 121.223 -0.087 0.000 2.141 48 L HA -0.076 4.258 4.340 -0.011 0.000 0.209 48 L C 2.474 179.310 176.870 -0.056 0.000 1.094 48 L CA 0.673 55.486 54.840 -0.043 0.000 0.763 48 L CB -0.305 41.740 42.059 -0.023 0.000 0.908 48 L HN 0.075 nan 8.230 nan 0.000 0.437 49 I N -0.864 119.658 120.570 -0.080 0.000 2.439 49 I HA -0.201 3.963 4.170 -0.011 0.000 0.251 49 I C 2.502 178.596 176.117 -0.039 0.000 1.139 49 I CA 0.756 62.022 61.300 -0.057 0.000 1.438 49 I CB -0.143 37.823 38.000 -0.057 0.000 1.085 49 I HN 0.199 nan 8.210 nan 0.000 0.427 50 S N 1.289 116.965 115.700 -0.040 0.000 2.356 50 S HA -0.164 4.300 4.470 -0.011 0.000 0.223 50 S C 1.728 176.310 174.600 -0.031 0.000 1.032 50 S CA 1.454 59.642 58.200 -0.020 0.000 1.005 50 S CB -0.492 62.694 63.200 -0.022 0.000 0.867 50 S HN 0.445 nan 8.310 nan 0.000 0.449 51 N N 1.799 120.473 118.700 -0.044 0.000 2.104 51 N HA -0.028 4.706 4.740 -0.011 0.000 0.190 51 N C 1.802 177.261 175.510 -0.085 0.000 1.024 51 N CA 1.318 54.331 53.050 -0.061 0.000 0.853 51 N CB -0.721 37.728 38.487 -0.064 0.000 1.008 51 N HN 0.295 nan 8.380 nan 0.000 0.424 52 S N -0.244 115.404 115.700 -0.086 0.000 2.402 52 S HA -0.075 4.389 4.470 -0.011 0.000 0.229 52 S C 2.070 176.562 174.600 -0.179 0.000 1.021 52 S CA 0.906 59.033 58.200 -0.121 0.000 0.974 52 S CB -0.263 62.880 63.200 -0.096 0.000 0.800 52 S HN 0.357 nan 8.310 nan 0.000 0.484 53 S N 1.245 116.870 115.700 -0.125 0.000 2.357 53 S HA -0.122 4.342 4.470 -0.011 0.000 0.221 53 S C 1.454 175.987 174.600 -0.112 0.000 1.031 53 S CA 1.158 59.282 58.200 -0.126 0.000 0.982 53 S CB -0.461 62.769 63.200 0.050 0.000 0.853 53 S HN 0.401 nan 8.310 nan 0.000 0.458 54 D N 1.673 122.036 120.400 -0.062 0.000 2.123 54 D HA -0.029 4.605 4.640 -0.011 0.000 0.196 54 D C 2.104 178.347 176.300 -0.095 0.000 0.992 54 D CA 1.338 55.312 54.000 -0.043 0.000 0.833 54 D CB -0.623 40.161 40.800 -0.027 0.000 0.954 54 D HN 0.479 nan 8.370 nan 0.000 0.455 55 A N 0.324 123.066 122.820 -0.130 0.000 2.015 55 A HA -0.055 4.258 4.320 -0.011 0.000 0.219 55 A C 2.338 179.794 177.584 -0.213 0.000 1.163 55 A CA 0.666 52.616 52.037 -0.145 0.000 0.646 55 A CB -0.556 18.361 19.000 -0.139 0.000 0.806 55 A HN 0.187 nan 8.150 nan 0.000 0.448 56 L N -0.742 120.289 121.223 -0.319 0.000 2.072 56 L HA -0.134 4.200 4.340 -0.011 0.000 0.205 56 L C 2.010 178.674 176.870 -0.343 0.000 1.079 56 L CA 1.198 55.757 54.840 -0.467 0.000 0.752 56 L CB -0.583 40.850 42.059 -1.043 0.000 0.906 56 L HN 0.250 nan 8.230 nan 0.000 0.436 57 D N 0.044 120.291 120.400 -0.255 0.000 2.158 57 D HA -0.202 4.432 4.640 -0.011 0.000 0.197 57 D C 2.162 178.086 176.300 -0.627 0.000 0.995 57 D CA 1.026 54.822 54.000 -0.341 0.000 0.846 57 D CB -0.064 40.668 40.800 -0.113 0.000 0.941 57 D HN 0.039 nan 8.370 nan 0.000 0.456 58 K N 0.562 120.785 120.400 -0.296 0.000 2.001 58 K HA -0.088 4.226 4.320 -0.011 0.000 0.208 58 K C 2.106 178.600 176.600 -0.176 0.000 1.048 58 K CA 0.327 56.515 56.287 -0.165 0.000 0.932 58 K CB -0.578 31.885 32.500 -0.061 0.000 0.715 58 K HN 0.152 nan 8.250 nan 0.000 0.437 59 I N 1.523 121.983 120.570 -0.184 0.000 2.454 59 I HA -0.194 3.969 4.170 -0.011 0.000 0.254 59 I C 2.409 178.435 176.117 -0.153 0.000 1.156 59 I CA 1.156 62.367 61.300 -0.148 0.000 1.433 59 I CB -0.280 37.624 38.000 -0.160 0.000 1.082 59 I HN 0.114 nan 8.210 nan 0.000 0.432 60 R N -0.738 119.607 120.500 -0.258 0.000 2.070 60 R HA -0.213 4.120 4.340 -0.011 0.000 0.233 60 R C 2.294 178.533 176.300 -0.101 0.000 1.137 60 R CA 1.993 57.964 56.100 -0.216 0.000 0.945 60 R CB -0.449 29.659 30.300 -0.320 0.000 0.845 60 R HN 0.324 nan 8.270 nan 0.000 0.430 61 Y N 1.245 121.556 120.300 0.019 0.000 2.145 61 Y HA -0.121 4.423 4.550 -0.010 0.000 0.286 61 Y C 2.188 178.090 175.900 0.005 0.000 1.145 61 Y CA 0.968 59.075 58.100 0.012 0.000 1.148 61 Y CB -0.741 37.726 38.460 0.012 0.000 0.981 61 Y HN 0.163 nan 8.280 nan 0.000 0.507 62 E N -0.003 120.273 120.200 0.126 0.000 2.267 62 E HA -0.179 4.164 4.350 -0.011 0.000 0.197 62 E C 2.201 178.823 176.600 0.036 0.000 0.998 62 E CA 1.459 57.898 56.400 0.065 0.000 0.830 62 E CB -0.335 29.382 29.700 0.029 0.000 0.751 62 E HN 0.569 nan 8.360 nan 0.000 0.491 63 S N 0.696 116.411 115.700 0.025 0.000 2.425 63 S HA -0.027 4.437 4.470 -0.011 0.000 0.225 63 S C 2.155 176.773 174.600 0.031 0.000 1.024 63 S CA 0.073 58.280 58.200 0.011 0.000 0.951 63 S CB -0.390 62.806 63.200 -0.008 0.000 0.796 63 S HN 0.144 nan 8.310 nan 0.000 0.498 64 L N 1.907 123.166 121.223 0.060 0.000 1.956 64 L HA -0.149 4.185 4.340 -0.011 0.000 0.216 64 L C 3.314 180.207 176.870 0.039 0.000 1.073 64 L CA 2.102 56.977 54.840 0.058 0.000 0.762 64 L CB -1.707 40.405 42.059 0.087 0.000 0.889 64 L HN 0.609 nan 8.230 nan 0.000 0.433 65 T N -3.995 110.583 114.554 0.041 0.000 2.809 65 T HA -0.117 4.227 4.350 -0.011 0.000 0.260 65 T C 0.892 175.605 174.700 0.020 0.000 1.039 65 T CA 0.657 62.774 62.100 0.027 0.000 1.141 65 T CB -0.149 68.735 68.868 0.028 0.000 0.869 65 T HN 0.080 nan 8.240 nan 0.000 0.437 66 D N 2.516 122.929 120.400 0.021 0.000 2.477 66 D HA 0.374 5.007 4.640 -0.011 0.000 0.239 66 D C -2.067 174.236 176.300 0.005 0.000 1.102 66 D CA -2.728 51.279 54.000 0.012 0.000 0.901 66 D CB 1.666 42.473 40.800 0.012 0.000 1.026 66 D HN 0.044 nan 8.370 nan 0.000 0.515 67 P HA -0.124 nan 4.420 nan 0.000 0.218 67 P C 1.412 178.707 177.300 -0.009 0.000 1.149 67 P CA 0.850 63.949 63.100 -0.001 0.000 0.817 67 P CB 0.150 31.850 31.700 0.001 0.000 0.785 68 S N -0.355 115.340 115.700 -0.008 0.000 2.465 68 S HA -0.142 4.322 4.470 -0.011 0.000 0.241 68 S C 1.725 176.311 174.600 -0.023 0.000 1.000 68 S CA 0.926 59.119 58.200 -0.012 0.000 0.964 68 S CB -0.937 62.258 63.200 -0.008 0.000 0.763 68 S HN 0.167 nan 8.310 nan 0.000 0.512 69 K N 0.780 121.164 120.400 -0.027 0.000 2.217 69 K HA 0.161 4.475 4.320 -0.011 0.000 0.202 69 K C 1.486 178.049 176.600 -0.061 0.000 1.051 69 K CA 0.806 57.065 56.287 -0.047 0.000 0.952 69 K CB -0.301 32.172 32.500 -0.045 0.000 0.736 69 K HN 0.459 nan 8.250 nan 0.000 0.453 70 L N 1.002 122.197 121.223 -0.047 0.000 2.612 70 L HA -0.021 4.313 4.340 -0.011 0.000 0.230 70 L C 0.806 177.649 176.870 -0.044 0.000 1.140 70 L CA 0.003 54.812 54.840 -0.051 0.000 0.896 70 L CB -0.147 41.889 42.059 -0.039 0.000 1.065 70 L HN 0.008 nan 8.230 nan 0.000 0.447 71 D N 0.059 120.435 120.400 -0.039 0.000 2.221 71 D HA -0.159 4.475 4.640 -0.011 0.000 0.204 71 D C 2.223 178.500 176.300 -0.038 0.000 0.982 71 D CA 1.558 55.538 54.000 -0.032 0.000 0.857 71 D CB 0.074 40.858 40.800 -0.026 0.000 0.934 71 D HN 0.325 nan 8.370 nan 0.000 0.475 72 S N -0.979 114.689 115.700 -0.052 0.000 2.562 72 S HA 0.332 4.795 4.470 -0.011 0.000 0.221 72 S C 1.013 175.576 174.600 -0.061 0.000 0.975 72 S CA 0.197 58.362 58.200 -0.058 0.000 0.918 72 S CB 0.543 63.697 63.200 -0.077 0.000 0.772 72 S HN 0.252 nan 8.310 nan 0.000 0.531 73 G N 0.426 109.189 108.800 -0.060 0.000 2.270 73 G HA2 0.314 4.268 3.960 -0.011 0.000 0.295 73 G HA3 0.314 4.268 3.960 -0.011 0.000 0.295 73 G C -0.170 174.691 174.900 -0.064 0.000 1.732 73 G CA -0.749 44.314 45.100 -0.062 0.000 0.909 73 G HN -0.057 nan 8.290 nan 0.000 0.730 74 K N 0.559 120.934 120.400 -0.043 0.000 2.168 74 K HA 0.097 4.410 4.320 -0.011 0.000 0.201 74 K C 0.862 177.439 176.600 -0.039 0.000 1.049 74 K CA 0.507 56.775 56.287 -0.032 0.000 0.974 74 K CB 0.132 32.627 32.500 -0.009 0.000 0.792 74 K HN 0.708 nan 8.250 nan 0.000 0.463 75 E N 2.117 122.295 120.200 -0.037 0.000 2.415 75 E HA 0.025 4.368 4.350 -0.011 0.000 0.263 75 E C -0.233 176.256 176.600 -0.184 0.000 0.995 75 E CA 0.307 56.686 56.400 -0.034 0.000 0.915 75 E CB 0.507 30.250 29.700 0.072 0.000 0.951 75 E HN 0.121 nan 8.360 nan 0.000 0.449 76 L N 5.505 126.678 121.223 -0.083 0.000 2.318 76 L HA 0.393 4.727 4.340 -0.011 0.000 0.277 76 L C 0.200 177.083 176.870 0.021 0.000 1.008 76 L CA -0.491 54.280 54.840 -0.116 0.000 0.846 76 L CB 0.291 42.377 42.059 0.046 0.000 1.220 76 L HN 0.593 nan 8.230 nan 0.000 0.423 77 H N 2.550 121.620 119.070 0.000 0.000 2.981 77 H HA 0.616 5.166 4.556 -0.011 0.000 0.327 77 H C -1.568 173.751 175.328 -0.015 0.000 1.342 77 H CA -1.081 54.992 56.048 0.042 0.000 1.123 77 H CB 2.252 32.056 29.762 0.070 0.000 1.851 77 H HN 0.336 nan 8.280 nan 0.000 0.531 78 I N 2.254 122.984 120.570 0.267 0.000 2.447 78 I HA 0.208 4.372 4.170 -0.011 0.000 0.287 78 I C -0.893 175.314 176.117 0.150 0.000 1.023 78 I CA -0.767 60.629 61.300 0.160 0.000 1.083 78 I CB 1.677 39.720 38.000 0.071 0.000 1.245 78 I HN 0.401 nan 8.210 nan 0.000 0.434 79 N N 7.381 126.166 118.700 0.142 0.000 2.405 79 N HA 0.628 5.362 4.740 -0.011 0.000 0.299 79 N C -1.027 174.550 175.510 0.112 0.000 1.075 79 N CA -0.453 52.681 53.050 0.139 0.000 0.884 79 N CB 2.447 40.976 38.487 0.071 0.000 1.194 79 N HN 0.418 nan 8.380 nan 0.000 0.491 80 L N 2.414 123.730 121.223 0.154 0.000 2.333 80 L HA 0.598 4.932 4.340 -0.011 0.000 0.280 80 L C -0.420 176.541 176.870 0.152 0.000 1.004 80 L CA -0.615 54.292 54.840 0.113 0.000 0.820 80 L CB 1.336 43.443 42.059 0.080 0.000 1.247 80 L HN 0.367 nan 8.230 nan 0.000 0.416 81 I N 4.905 125.536 120.570 0.101 0.000 2.563 81 I HA 0.281 4.445 4.170 -0.011 0.000 0.276 81 I C -2.310 173.849 176.117 0.070 0.000 1.074 81 I CA -1.632 59.727 61.300 0.100 0.000 1.124 81 I CB 1.721 39.746 38.000 0.042 0.000 1.225 81 I HN 0.314 nan 8.210 nan 0.000 0.482 82 P HA 0.104 nan 4.420 nan 0.000 0.276 82 P C -0.855 176.476 177.300 0.052 0.000 1.230 82 P CA -0.180 62.960 63.100 0.066 0.000 0.776 82 P CB 0.996 32.740 31.700 0.073 0.000 0.888 83 N N 2.715 121.437 118.700 0.038 0.000 2.577 83 N HA 0.127 4.861 4.740 -0.011 0.000 0.275 83 N C 0.560 176.089 175.510 0.032 0.000 1.091 83 N CA -0.448 52.622 53.050 0.033 0.000 0.843 83 N CB 0.883 39.384 38.487 0.023 0.000 1.295 83 N HN 0.091 nan 8.380 nan 0.000 0.530 84 K N 1.368 121.788 120.400 0.033 0.000 2.097 84 K HA -0.125 4.189 4.320 -0.011 0.000 0.205 84 K C 1.419 178.038 176.600 0.031 0.000 1.050 84 K CA 0.980 57.286 56.287 0.031 0.000 0.938 84 K CB 0.249 32.764 32.500 0.026 0.000 0.718 84 K HN 0.576 nan 8.250 nan 0.000 0.442 85 Q N 1.031 120.849 119.800 0.031 0.000 2.135 85 Q HA -0.205 4.129 4.340 -0.011 0.000 0.204 85 Q C 0.640 176.664 176.000 0.040 0.000 0.981 85 Q CA 1.901 57.723 55.803 0.033 0.000 0.856 85 Q CB 0.166 28.923 28.738 0.032 0.000 0.902 85 Q HN 0.221 nan 8.270 nan 0.000 0.425 86 D N -0.741 119.685 120.400 0.044 0.000 2.354 86 D HA 0.097 4.731 4.640 -0.011 0.000 0.209 86 D C -0.153 176.188 176.300 0.068 0.000 1.015 86 D CA 0.097 54.132 54.000 0.059 0.000 0.867 86 D CB 0.267 41.101 40.800 0.056 0.000 0.933 86 D HN 0.129 nan 8.370 nan 0.000 0.520 87 R N 0.012 120.541 120.500 0.049 0.000 3.525 87 R HA -0.135 4.198 4.340 -0.011 0.000 0.276 87 R C -0.638 175.679 176.300 0.029 0.000 1.116 87 R CA 0.967 57.096 56.100 0.047 0.000 0.745 87 R CB -2.307 28.029 30.300 0.061 0.000 1.185 87 R HN 0.330 nan 8.270 nan 0.000 0.454 88 T N -2.249 112.300 114.554 -0.007 0.000 2.888 88 T HA 0.646 4.990 4.350 -0.011 0.000 0.284 88 T C -0.379 174.297 174.700 -0.039 0.000 1.017 88 T CA -1.097 60.952 62.100 -0.086 0.000 1.022 88 T CB 2.291 71.058 68.868 -0.169 0.000 1.013 88 T HN 0.105 nan 8.240 nan 0.000 0.465 89 L N 2.233 123.428 121.223 -0.047 0.000 2.333 89 L HA 0.668 5.002 4.340 -0.011 0.000 0.280 89 L C -0.533 176.330 176.870 -0.012 0.000 1.004 89 L CA -0.081 54.765 54.840 0.011 0.000 0.820 89 L CB 1.848 43.957 42.059 0.082 0.000 1.247 89 L HN 0.943 nan 8.230 nan 0.000 0.416 90 T N 6.085 120.640 114.554 0.002 0.000 2.797 90 T HA 0.657 5.001 4.350 -0.011 0.000 0.279 90 T C -0.537 174.173 174.700 0.018 0.000 0.991 90 T CA -0.098 61.997 62.100 -0.008 0.000 0.979 90 T CB 1.050 69.904 68.868 -0.023 0.000 0.943 90 T HN 0.325 nan 8.240 nan 0.000 0.444 91 I N 3.343 123.922 120.570 0.015 0.000 2.382 91 I HA 0.421 4.584 4.170 -0.011 0.000 0.286 91 I C -0.378 175.743 176.117 0.006 0.000 1.002 91 I CA -0.599 60.712 61.300 0.018 0.000 1.135 91 I CB 1.551 39.560 38.000 0.015 0.000 1.288 91 I HN 0.326 nan 8.210 nan 0.000 0.448 92 V N 5.459 125.381 119.914 0.014 0.000 2.555 92 V HA 0.678 4.791 4.120 -0.011 0.000 0.302 92 V C -0.632 175.478 176.094 0.026 0.000 1.038 92 V CA -0.566 61.739 62.300 0.009 0.000 0.887 92 V CB 1.908 33.733 31.823 0.004 0.000 0.991 92 V HN 0.880 nan 8.190 nan 0.000 0.434 93 D N 0.953 121.343 120.400 -0.017 0.000 2.559 93 D HA 0.507 5.141 4.640 -0.011 0.000 0.250 93 D C 0.142 176.370 176.300 -0.119 0.000 1.135 93 D CA -0.349 53.619 54.000 -0.053 0.000 0.955 93 D CB 1.912 42.647 40.800 -0.108 0.000 1.442 93 D HN 0.486 nan 8.370 nan 0.000 0.471 94 T N -2.149 112.270 114.554 -0.226 0.000 3.243 94 T HA 0.495 4.838 4.350 -0.011 0.000 0.264 94 T C 1.046 175.605 174.700 -0.235 0.000 1.000 94 T CA -0.434 61.512 62.100 -0.257 0.000 0.901 94 T CB -0.276 68.344 68.868 -0.414 0.000 1.083 94 T HN 0.564 nan 8.240 nan 0.000 0.559 95 G N 1.134 109.803 108.800 -0.219 0.000 2.466 95 G HA2 0.349 4.302 3.960 -0.011 0.000 0.279 95 G HA3 0.349 4.302 3.960 -0.011 0.000 0.279 95 G C 0.790 175.587 174.900 -0.171 0.000 1.410 95 G CA -0.548 44.423 45.100 -0.214 0.000 1.065 95 G HN 0.438 nan 8.290 nan 0.000 0.547 96 I N -0.300 120.183 120.570 -0.146 0.000 2.928 96 I HA 0.235 4.399 4.170 -0.011 0.000 0.266 96 I C 1.374 177.435 176.117 -0.093 0.000 1.234 96 I CA 1.344 62.561 61.300 -0.140 0.000 1.483 96 I CB -0.581 37.370 38.000 -0.082 0.000 1.097 96 I HN 0.959 nan 8.210 nan 0.000 0.455 97 G N 1.195 109.972 108.800 -0.038 0.000 2.782 97 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.228 97 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.228 97 G C -0.526 174.458 174.900 0.140 0.000 1.372 97 G CA -0.217 44.900 45.100 0.029 0.000 0.862 97 G HN 0.241 nan 8.290 nan 0.000 0.547 98 M N 0.637 120.305 119.600 0.113 0.000 2.518 98 M HA 0.528 5.002 4.480 -0.011 0.000 0.300 98 M C 0.731 177.072 176.300 0.068 0.000 1.175 98 M CA -0.364 54.960 55.300 0.039 0.000 0.890 98 M CB 2.594 35.155 32.600 -0.065 0.000 1.710 98 M HN 1.090 nan 8.290 nan 0.000 0.453 99 T N -1.911 112.597 114.554 -0.076 0.000 2.816 99 T HA 0.303 4.647 4.350 -0.011 0.000 0.282 99 T C 0.923 175.518 174.700 -0.175 0.000 0.993 99 T CA -0.588 61.484 62.100 -0.048 0.000 0.994 99 T CB 1.301 70.068 68.868 -0.168 0.000 1.025 99 T HN 0.836 nan 8.240 nan 0.000 0.529 100 K N 0.594 120.726 120.400 -0.448 0.000 2.034 100 K HA -0.170 4.144 4.320 -0.011 0.000 0.214 100 K C 2.433 178.835 176.600 -0.330 0.000 1.051 100 K CA 1.801 57.649 56.287 -0.731 0.000 0.931 100 K CB -1.020 30.986 32.500 -0.824 0.000 0.715 100 K HN 0.726 nan 8.250 nan 0.000 0.446 101 A N 1.088 123.774 122.820 -0.224 0.000 1.902 101 A HA -0.182 4.132 4.320 -0.011 0.000 0.217 101 A C 1.724 179.216 177.584 -0.152 0.000 1.181 101 A CA 1.993 53.935 52.037 -0.159 0.000 0.623 101 A CB -0.699 18.235 19.000 -0.110 0.000 0.818 101 A HN 0.463 nan 8.150 nan 0.000 0.443 102 D N -0.292 120.014 120.400 -0.156 0.000 2.133 102 D HA -0.149 4.485 4.640 -0.011 0.000 0.195 102 D C 1.757 177.955 176.300 -0.170 0.000 0.997 102 D CA 1.020 54.932 54.000 -0.147 0.000 0.840 102 D CB -0.394 40.319 40.800 -0.144 0.000 0.947 102 D HN 0.275 nan 8.370 nan 0.000 0.452 103 L N 0.546 121.661 121.223 -0.180 0.000 2.017 103 L HA -0.092 4.241 4.340 -0.011 0.000 0.208 103 L C 2.256 179.028 176.870 -0.164 0.000 1.073 103 L CA 1.290 56.014 54.840 -0.194 0.000 0.745 103 L CB -0.573 41.424 42.059 -0.104 0.000 0.894 103 L HN 0.053 nan 8.230 nan 0.000 0.432 104 I N -0.867 119.613 120.570 -0.151 0.000 2.286 104 I HA -0.232 3.932 4.170 -0.011 0.000 0.245 104 I C 1.999 178.055 176.117 -0.102 0.000 1.104 104 I CA 0.777 61.973 61.300 -0.175 0.000 1.397 104 I CB -0.356 37.391 38.000 -0.422 0.000 1.072 104 I HN 0.309 nan 8.210 nan 0.000 0.417 105 N N 0.934 119.573 118.700 -0.102 0.000 2.171 105 N HA -0.092 4.642 4.740 -0.011 0.000 0.184 105 N C 1.390 176.886 175.510 -0.024 0.000 1.021 105 N CA 1.123 54.145 53.050 -0.047 0.000 0.854 105 N CB -0.388 38.068 38.487 -0.052 0.000 0.994 105 N HN 0.350 nan 8.380 nan 0.000 0.426 106 N N 0.279 118.931 118.700 -0.080 0.000 2.392 106 N HA 0.113 4.847 4.740 -0.011 0.000 0.177 106 N C 0.459 175.893 175.510 -0.127 0.000 1.066 106 N CA 0.201 53.195 53.050 -0.092 0.000 0.895 106 N CB 0.603 39.004 38.487 -0.143 0.000 0.988 106 N HN 0.199 nan 8.380 nan 0.000 0.457 107 L N -0.239 120.872 121.223 -0.186 0.000 3.141 107 L HA 0.427 4.761 4.340 -0.011 0.000 0.263 107 L C 0.758 177.705 176.870 0.129 0.000 1.312 107 L CA -0.267 54.413 54.840 -0.267 0.000 1.012 107 L CB 0.461 41.958 42.059 -0.936 0.000 1.408 107 L HN 0.193 nan 8.230 nan 0.000 0.559 108 G N -0.644 108.376 108.800 0.367 0.000 3.617 108 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.217 108 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.217 108 G C 0.942 176.194 174.900 0.587 0.000 0.967 108 G CA 0.448 45.997 45.100 0.749 0.000 0.878 108 G HN 0.270 nan 8.290 nan 0.000 0.439 109 T N -0.574 114.198 114.554 0.363 0.000 3.051 109 T HA 0.508 4.851 4.350 -0.011 0.000 0.255 109 T C 0.895 175.695 174.700 0.167 0.000 1.085 109 T CA 0.333 62.576 62.100 0.239 0.000 1.109 109 T CB 0.287 69.236 68.868 0.134 0.000 0.921 109 T HN 0.303 nan 8.240 nan 0.000 0.488 110 I N 1.836 122.494 120.570 0.146 0.000 2.389 110 I HA 0.627 4.791 4.170 -0.011 0.000 0.288 110 I C -0.254 175.926 176.117 0.106 0.000 0.999 110 I CA -1.379 59.982 61.300 0.103 0.000 1.129 110 I CB 1.784 39.824 38.000 0.067 0.000 1.288 110 I HN 0.139 nan 8.210 nan 0.000 0.444 111 A N 6.740 129.613 122.820 0.088 0.000 2.292 111 A HA 0.524 4.837 4.320 -0.011 0.000 0.319 111 A C -0.128 177.496 177.584 0.068 0.000 1.206 111 A CA -0.653 51.430 52.037 0.077 0.000 0.835 111 A CB 0.613 19.652 19.000 0.064 0.000 1.164 111 A HN 0.709 nan 8.150 nan 0.000 0.505 112 K N 1.022 121.465 120.400 0.072 0.000 2.276 112 K HA 0.202 4.516 4.320 -0.011 0.000 0.259 112 K C 0.057 176.698 176.600 0.069 0.000 1.001 112 K CA 0.075 56.400 56.287 0.064 0.000 0.927 112 K CB 0.482 33.022 32.500 0.066 0.000 0.969 112 K HN 0.626 nan 8.250 nan 0.000 0.490 113 S N 1.366 117.100 115.700 0.056 0.000 3.024 113 S HA 0.214 4.678 4.470 -0.011 0.000 0.316 113 S C 0.729 175.375 174.600 0.077 0.000 1.197 113 S CA 0.317 58.552 58.200 0.060 0.000 1.097 113 S CB -0.027 63.197 63.200 0.041 0.000 1.471 113 S HN 0.898 nan 8.310 nan 0.000 0.543 114 G N 2.009 110.884 108.800 0.125 0.000 2.507 114 G HA2 -0.149 3.805 3.960 -0.011 0.000 0.205 114 G HA3 -0.149 3.805 3.960 -0.011 0.000 0.205 114 G C 0.634 175.712 174.900 0.297 0.000 0.996 114 G CA 0.078 45.301 45.100 0.204 0.000 0.776 114 G HN 0.548 nan 8.290 nan 0.000 0.532 115 T N 0.106 114.777 114.554 0.194 0.000 3.004 115 T HA 0.111 4.455 4.350 -0.011 0.000 0.243 115 T C 2.075 176.865 174.700 0.149 0.000 1.020 115 T CA 1.381 63.585 62.100 0.174 0.000 1.145 115 T CB 0.113 69.038 68.868 0.095 0.000 0.876 115 T HN 0.318 nan 8.240 nan 0.000 0.449 116 K N 1.384 121.850 120.400 0.111 0.000 2.152 116 K HA -0.015 4.299 4.320 -0.011 0.000 0.206 116 K C 2.283 178.933 176.600 0.084 0.000 1.048 116 K CA 1.230 57.562 56.287 0.075 0.000 0.933 116 K CB -0.214 32.322 32.500 0.061 0.000 0.721 116 K HN 0.259 nan 8.250 nan 0.000 0.447 117 A N 0.480 123.390 122.820 0.149 0.000 1.897 117 A HA -0.089 4.225 4.320 -0.011 0.000 0.215 117 A C 1.939 179.594 177.584 0.119 0.000 1.181 117 A CA 0.956 53.094 52.037 0.169 0.000 0.620 117 A CB -0.687 18.477 19.000 0.275 0.000 0.821 117 A HN 0.465 nan 8.150 nan 0.000 0.443 118 F N 0.096 120.010 119.950 -0.060 0.000 2.060 118 F HA -0.157 4.364 4.527 -0.010 0.000 0.295 118 F C 2.333 177.998 175.800 -0.227 0.000 1.120 118 F CA 2.072 59.825 58.000 -0.413 0.000 1.205 118 F CB -0.299 38.318 39.000 -0.637 0.000 0.986 118 F HN 0.242 nan 8.300 nan 0.000 0.470 119 M N 0.312 119.859 119.600 -0.089 0.000 2.192 119 M HA -0.294 4.180 4.480 -0.011 0.000 0.259 119 M C 1.792 177.981 176.300 -0.186 0.000 1.071 119 M CA 2.116 57.328 55.300 -0.146 0.000 1.082 119 M CB -0.573 32.005 32.600 -0.036 0.000 1.373 119 M HN 0.370 nan 8.290 nan 0.000 0.408 120 E N -0.369 119.751 120.200 -0.134 0.000 2.112 120 E HA -0.072 4.272 4.350 -0.011 0.000 0.190 120 E C 1.988 178.498 176.600 -0.150 0.000 0.979 120 E CA 0.983 57.321 56.400 -0.103 0.000 0.814 120 E CB -0.077 29.600 29.700 -0.039 0.000 0.762 120 E HN 0.668 nan 8.360 nan 0.000 0.460 121 A N 1.139 123.817 122.820 -0.237 0.000 1.930 121 A HA -0.124 4.189 4.320 -0.011 0.000 0.217 121 A C 2.138 179.538 177.584 -0.306 0.000 1.175 121 A CA 0.825 52.709 52.037 -0.254 0.000 0.627 121 A CB -0.480 18.334 19.000 -0.311 0.000 0.815 121 A HN 0.124 nan 8.150 nan 0.000 0.443 122 L N -0.171 120.773 121.223 -0.466 0.000 2.017 122 L HA -0.260 4.074 4.340 -0.011 0.000 0.208 122 L C 2.988 179.774 176.870 -0.141 0.000 1.073 122 L CA 1.886 56.523 54.840 -0.339 0.000 0.745 122 L CB -0.621 41.195 42.059 -0.404 0.000 0.894 122 L HN 0.713 nan 8.230 nan 0.000 0.432 123 Q N -0.420 119.301 119.800 -0.132 0.000 2.435 123 Q HA -0.038 4.296 4.340 -0.011 0.000 0.207 123 Q C 1.932 177.895 176.000 -0.061 0.000 0.956 123 Q CA 0.984 56.743 55.803 -0.074 0.000 0.917 123 Q CB -0.164 28.536 28.738 -0.063 0.000 0.997 123 Q HN 0.400 nan 8.270 nan 0.000 0.497 124 A N 1.216 123.991 122.820 -0.074 0.000 2.119 124 A HA 0.306 4.619 4.320 -0.011 0.000 0.216 124 A C 1.744 179.304 177.584 -0.041 0.000 1.152 124 A CA 1.004 53.010 52.037 -0.051 0.000 0.708 124 A CB -0.292 18.676 19.000 -0.052 0.000 0.805 124 A HN 0.688 nan 8.150 nan 0.000 0.460 125 G N -2.646 106.126 108.800 -0.047 0.000 2.205 125 G HA2 0.226 4.180 3.960 -0.011 0.000 0.180 125 G HA3 0.226 4.180 3.960 -0.011 0.000 0.180 125 G C 0.455 175.358 174.900 0.004 0.000 1.004 125 G CA 0.150 45.240 45.100 -0.017 0.000 0.670 125 G HN 1.415 nan 8.290 nan 0.000 0.496 126 A N -0.003 122.791 122.820 -0.042 0.000 2.521 126 A HA 0.471 4.785 4.320 -0.011 0.000 0.237 126 A C 0.482 178.088 177.584 0.038 0.000 1.087 126 A CA 1.120 53.134 52.037 -0.039 0.000 0.777 126 A CB 0.109 19.021 19.000 -0.147 0.000 1.035 126 A HN 0.703 nan 8.150 nan 0.000 0.510 127 D N -0.825 119.607 120.400 0.054 0.000 2.313 127 D HA 0.264 4.898 4.640 -0.011 0.000 0.247 127 D C 0.739 177.014 176.300 -0.042 0.000 1.094 127 D CA -0.338 53.716 54.000 0.090 0.000 0.925 127 D CB 0.620 41.474 40.800 0.090 0.000 1.188 127 D HN 0.260 nan 8.370 nan 0.000 0.430 128 I N 1.973 122.382 120.570 -0.270 0.000 3.111 128 I HA -0.100 4.063 4.170 -0.011 0.000 0.272 128 I C 1.828 177.915 176.117 -0.051 0.000 1.268 128 I CA 0.849 61.953 61.300 -0.326 0.000 1.467 128 I CB -0.397 37.026 38.000 -0.962 0.000 1.087 128 I HN 0.505 nan 8.210 nan 0.000 0.467 129 S N 0.238 115.910 115.700 -0.047 0.000 2.420 129 S HA -0.195 4.268 4.470 -0.011 0.000 0.237 129 S C 1.680 176.286 174.600 0.010 0.000 1.023 129 S CA 1.167 59.350 58.200 -0.028 0.000 0.991 129 S CB -0.515 62.688 63.200 0.005 0.000 0.792 129 S HN 0.361 nan 8.310 nan 0.000 0.488 130 M N 0.852 120.511 119.600 0.099 0.000 2.561 130 M HA 0.392 4.866 4.480 -0.011 0.000 0.238 130 M C 1.673 177.938 176.300 -0.058 0.000 1.131 130 M CA -0.283 55.100 55.300 0.139 0.000 1.046 130 M CB -1.279 31.516 32.600 0.324 0.000 1.532 130 M HN 0.414 nan 8.290 nan 0.000 0.497 131 I N 0.584 120.927 120.570 -0.379 0.000 2.248 131 I HA -0.247 3.917 4.170 -0.011 0.000 0.248 131 I C 2.064 177.938 176.117 -0.405 0.000 1.107 131 I CA 1.713 62.415 61.300 -0.996 0.000 1.373 131 I CB -0.161 37.499 38.000 -0.565 0.000 1.055 131 I HN 0.344 nan 8.210 nan 0.000 0.418 132 G N -0.427 108.278 108.800 -0.159 0.000 2.422 132 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.218 132 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.218 132 G C 1.436 176.326 174.900 -0.016 0.000 1.146 132 G CA 0.439 45.498 45.100 -0.068 0.000 0.769 132 G HN 0.535 nan 8.290 nan 0.000 0.547 133 Q N -0.729 119.091 119.800 0.035 0.000 2.466 133 Q HA 0.135 4.468 4.340 -0.011 0.000 0.210 133 Q C 0.706 176.596 176.000 -0.184 0.000 0.961 133 Q CA 0.156 55.934 55.803 -0.042 0.000 0.953 133 Q CB 0.017 28.724 28.738 -0.052 0.000 1.011 133 Q HN 0.579 nan 8.270 nan 0.000 0.516 134 F N -1.315 118.527 119.950 -0.180 0.000 2.682 134 F HA 0.313 4.835 4.527 -0.010 0.000 0.308 134 F C 1.373 177.115 175.800 -0.095 0.000 1.093 134 F CA 0.171 58.087 58.000 -0.139 0.000 1.244 134 F CB 1.026 39.891 39.000 -0.225 0.000 1.052 134 F HN 0.054 nan 8.300 nan 0.000 0.573 135 G N 0.689 109.520 108.800 0.052 0.000 2.141 135 G HA2 -0.246 3.707 3.960 -0.011 0.000 0.242 135 G HA3 -0.246 3.707 3.960 -0.011 0.000 0.242 135 G C 0.492 175.450 174.900 0.097 0.000 0.982 135 G CA 0.450 45.579 45.100 0.048 0.000 0.662 135 G HN 0.616 nan 8.290 nan 0.000 0.527 136 V N -2.592 117.381 119.914 0.098 0.000 2.991 136 V HA 0.692 4.806 4.120 -0.011 0.000 0.355 136 V C 1.906 178.118 176.094 0.198 0.000 1.384 136 V CA 0.933 63.386 62.300 0.255 0.000 1.171 136 V CB -0.006 31.959 31.823 0.238 0.000 1.190 136 V HN 0.841 nan 8.190 nan 0.000 0.540 137 G N 0.982 109.814 108.800 0.053 0.000 2.475 137 G HA2 -0.321 3.633 3.960 -0.011 0.000 0.220 137 G HA3 -0.321 3.633 3.960 -0.011 0.000 0.220 137 G C 1.154 176.060 174.900 0.010 0.000 1.125 137 G CA 1.406 46.502 45.100 -0.008 0.000 0.755 137 G HN 0.649 nan 8.290 nan 0.000 0.565 138 F N 0.805 120.670 119.950 -0.141 0.000 2.161 138 F HA -0.117 4.403 4.527 -0.011 0.000 0.300 138 F C 2.141 177.785 175.800 -0.259 0.000 1.089 138 F CA 1.055 58.887 58.000 -0.280 0.000 1.282 138 F CB -0.195 38.507 39.000 -0.497 0.000 1.010 138 F HN 0.220 nan 8.300 nan 0.000 0.485 139 Y N 0.468 120.705 120.300 -0.104 0.000 2.571 139 Y HA -0.078 4.466 4.550 -0.011 0.000 0.294 139 Y C 2.757 178.616 175.900 -0.070 0.000 1.141 139 Y CA 0.857 58.898 58.100 -0.099 0.000 1.308 139 Y CB -1.026 37.457 38.460 0.037 0.000 1.002 139 Y HN 0.229 nan 8.280 nan 0.000 0.551 140 S N -0.395 115.289 115.700 -0.028 0.000 2.469 140 S HA -0.185 4.278 4.470 -0.011 0.000 0.238 140 S C 2.259 176.788 174.600 -0.119 0.000 0.998 140 S CA 0.594 58.770 58.200 -0.040 0.000 0.957 140 S CB -0.565 62.604 63.200 -0.051 0.000 0.764 140 S HN 0.384 nan 8.310 nan 0.000 0.514 141 A N 0.911 123.552 122.820 -0.298 0.000 1.986 141 A HA -0.093 4.221 4.320 -0.011 0.000 0.220 141 A C 1.753 179.017 177.584 -0.534 0.000 1.171 141 A CA 1.455 53.200 52.037 -0.488 0.000 0.640 141 A CB -1.131 17.395 19.000 -0.789 0.000 0.811 141 A HN 0.684 nan 8.150 nan 0.000 0.451 142 Y N -0.238 119.934 120.300 -0.212 0.000 2.578 142 Y HA 0.147 4.690 4.550 -0.011 0.000 0.297 142 Y C 1.790 177.633 175.900 -0.094 0.000 1.176 142 Y CA 0.220 58.250 58.100 -0.117 0.000 1.315 142 Y CB -0.325 38.109 38.460 -0.043 0.000 1.031 142 Y HN 0.212 nan 8.280 nan 0.000 0.524 143 L N -0.764 120.431 121.223 -0.047 0.000 2.141 143 L HA -0.157 4.177 4.340 -0.011 0.000 0.209 143 L C 1.976 178.776 176.870 -0.118 0.000 1.094 143 L CA 1.363 56.176 54.840 -0.045 0.000 0.763 143 L CB -0.343 41.678 42.059 -0.062 0.000 0.908 143 L HN 0.298 nan 8.230 nan 0.000 0.437 144 V N -5.135 114.600 119.914 -0.299 0.000 3.572 144 V HA 0.477 4.590 4.120 -0.011 0.000 0.260 144 V C 0.765 176.712 176.094 -0.244 0.000 1.324 144 V CA 0.055 62.161 62.300 -0.322 0.000 1.068 144 V CB 0.051 31.437 31.823 -0.728 0.000 0.837 144 V HN 0.091 nan 8.190 nan 0.000 0.450 145 A N 1.532 124.176 122.820 -0.293 0.000 2.324 145 A HA 0.706 5.019 4.320 -0.011 0.000 0.330 145 A C 0.827 178.365 177.584 -0.077 0.000 1.165 145 A CA 0.112 52.018 52.037 -0.218 0.000 0.813 145 A CB 1.094 19.884 19.000 -0.352 0.000 1.197 145 A HN 0.540 nan 8.150 nan 0.000 0.484 146 E N 1.059 121.276 120.200 0.027 0.000 2.415 146 E HA 0.146 4.490 4.350 -0.011 0.000 0.197 146 E C 0.314 177.021 176.600 0.178 0.000 1.007 146 E CA 0.336 56.809 56.400 0.121 0.000 0.890 146 E CB 0.271 30.025 29.700 0.091 0.000 0.891 146 E HN 0.484 nan 8.360 nan 0.000 0.496 147 K N 0.644 121.128 120.400 0.140 0.000 2.523 147 K HA 0.431 4.744 4.320 -0.011 0.000 0.257 147 K C -1.993 174.742 176.600 0.226 0.000 0.932 147 K CA -0.719 55.690 56.287 0.203 0.000 0.812 147 K CB 2.787 35.337 32.500 0.082 0.000 1.326 147 K HN -0.047 nan 8.250 nan 0.000 0.433 148 V N 2.507 122.598 119.914 0.295 0.000 2.525 148 V HA 0.405 4.519 4.120 -0.011 0.000 0.299 148 V C -0.953 175.433 176.094 0.487 0.000 1.034 148 V CA -0.671 61.802 62.300 0.288 0.000 0.863 148 V CB 1.999 33.906 31.823 0.139 0.000 0.999 148 V HN 0.873 nan 8.190 nan 0.000 0.423 149 T N 4.282 119.068 114.554 0.386 0.000 2.792 149 T HA 0.603 4.947 4.350 -0.011 0.000 0.280 149 T C -0.460 174.426 174.700 0.311 0.000 0.990 149 T CA -0.419 61.916 62.100 0.391 0.000 0.960 149 T CB 1.672 70.731 68.868 0.319 0.000 0.939 149 T HN 0.334 nan 8.240 nan 0.000 0.439 150 V N 5.335 125.472 119.914 0.371 0.000 2.384 150 V HA 0.474 4.587 4.120 -0.011 0.000 0.287 150 V C -0.369 175.822 176.094 0.161 0.000 1.020 150 V CA -0.873 61.529 62.300 0.171 0.000 0.850 150 V CB 1.227 33.020 31.823 -0.050 0.000 0.987 150 V HN 0.737 nan 8.190 nan 0.000 0.436 151 I N 3.818 124.445 120.570 0.096 0.000 2.441 151 I HA 0.617 4.780 4.170 -0.011 0.000 0.295 151 I C 0.081 176.228 176.117 0.049 0.000 0.994 151 I CA -0.023 61.331 61.300 0.090 0.000 1.144 151 I CB 1.771 39.812 38.000 0.068 0.000 1.314 151 I HN 0.627 nan 8.210 nan 0.000 0.445 152 T N 5.038 119.634 114.554 0.069 0.000 2.982 152 T HA 0.492 4.835 4.350 -0.011 0.000 0.321 152 T C -1.221 173.519 174.700 0.065 0.000 1.229 152 T CA -0.602 61.528 62.100 0.050 0.000 1.044 152 T CB 1.672 70.566 68.868 0.044 0.000 1.184 152 T HN 0.556 nan 8.240 nan 0.000 0.477 153 K N 2.833 123.253 120.400 0.034 0.000 2.545 153 K HA 0.442 4.756 4.320 -0.011 0.000 0.252 153 K C -1.489 175.138 176.600 0.045 0.000 0.948 153 K CA -0.722 55.578 56.287 0.023 0.000 0.827 153 K CB 0.718 33.202 32.500 -0.027 0.000 1.128 153 K HN 0.708 nan 8.250 nan 0.000 0.429 154 H N 3.700 122.774 119.070 0.006 0.000 2.457 154 H HA 0.410 4.960 4.556 -0.011 0.000 0.335 154 H C -0.578 174.747 175.328 -0.005 0.000 1.115 154 H CA -0.565 55.485 56.048 0.003 0.000 1.219 154 H CB 1.169 30.951 29.762 0.032 0.000 1.471 154 H HN 0.629 nan 8.280 nan 0.000 0.491 155 N N 2.916 121.402 118.700 -0.356 0.000 2.353 155 N HA -0.124 4.610 4.740 -0.011 0.000 0.248 155 N C 0.609 176.168 175.510 0.082 0.000 1.240 155 N CA 0.936 53.901 53.050 -0.141 0.000 0.862 155 N CB 0.145 38.506 38.487 -0.209 0.000 1.086 155 N HN 0.773 nan 8.380 nan 0.000 0.453 156 D N -0.598 119.834 120.400 0.054 0.000 3.059 156 D HA -0.203 4.431 4.640 -0.011 0.000 0.220 156 D C -0.899 175.464 176.300 0.106 0.000 1.169 156 D CA 1.112 55.158 54.000 0.076 0.000 0.902 156 D CB -0.218 40.634 40.800 0.087 0.000 1.116 156 D HN 0.574 nan 8.370 nan 0.000 0.417 157 D N -0.252 120.218 120.400 0.116 0.000 2.552 157 D HA 0.330 4.964 4.640 -0.011 0.000 0.239 157 D C -0.427 175.865 176.300 -0.013 0.000 1.139 157 D CA -0.338 53.725 54.000 0.106 0.000 0.914 157 D CB 1.354 42.284 40.800 0.216 0.000 1.461 157 D HN 0.022 nan 8.370 nan 0.000 0.462 158 E N 0.075 120.183 120.200 -0.152 0.000 2.369 158 E HA 0.152 4.496 4.350 -0.011 0.000 0.255 158 E C -0.163 176.085 176.600 -0.586 0.000 1.172 158 E CA -0.358 55.817 56.400 -0.375 0.000 0.932 158 E CB 0.750 30.169 29.700 -0.470 0.000 1.040 158 E HN 0.231 nan 8.360 nan 0.000 0.454 159 Q N 1.256 120.800 119.800 -0.427 0.000 2.304 159 Q HA 0.137 4.470 4.340 -0.011 0.000 0.260 159 Q C -1.581 174.181 176.000 -0.396 0.000 0.965 159 Q CA -0.009 55.615 55.803 -0.298 0.000 0.898 159 Q CB 0.379 29.037 28.738 -0.135 0.000 1.196 159 Q HN 0.370 nan 8.270 nan 0.000 0.402 160 Y N 1.019 121.350 120.300 0.051 0.000 2.549 160 Y HA 0.689 5.233 4.550 -0.011 0.000 0.339 160 Y C -0.260 175.696 175.900 0.092 0.000 1.053 160 Y CA -1.034 57.109 58.100 0.072 0.000 1.105 160 Y CB 2.166 40.671 38.460 0.075 0.000 1.258 160 Y HN 0.663 nan 8.280 nan 0.000 0.478 161 A N 1.817 124.820 122.820 0.306 0.000 2.319 161 A HA 0.530 4.844 4.320 -0.011 0.000 0.310 161 A C -1.885 175.886 177.584 0.311 0.000 1.152 161 A CA -0.572 51.619 52.037 0.258 0.000 0.783 161 A CB 0.334 19.447 19.000 0.189 0.000 1.184 161 A HN 0.858 nan 8.150 nan 0.000 0.474 162 W N 2.217 123.576 121.300 0.099 0.000 2.520 162 W HA 0.664 5.318 4.660 -0.009 0.000 0.323 162 W C -0.256 176.342 176.519 0.132 0.000 1.062 162 W CA -0.164 57.230 57.345 0.083 0.000 1.215 162 W CB 0.982 30.406 29.460 -0.059 0.000 1.340 162 W HN 0.758 nan 8.180 nan 0.000 0.516 163 E N 3.808 123.916 120.200 -0.153 0.000 2.352 163 E HA 0.492 4.835 4.350 -0.011 0.000 0.280 163 E C -1.780 174.591 176.600 -0.383 0.000 0.930 163 E CA -0.646 55.719 56.400 -0.059 0.000 0.765 163 E CB 2.170 31.914 29.700 0.073 0.000 1.219 163 E HN 0.273 nan 8.360 nan 0.000 0.434 164 S N 1.476 117.144 115.700 -0.054 0.000 2.542 164 S HA 0.340 4.803 4.470 -0.011 0.000 0.276 164 S C -0.884 173.920 174.600 0.340 0.000 1.148 164 S CA -0.481 57.780 58.200 0.103 0.000 0.886 164 S CB 1.674 64.977 63.200 0.172 0.000 1.109 164 S HN 0.333 nan 8.310 nan 0.000 0.458 165 S N 2.397 118.252 115.700 0.259 0.000 2.593 165 S HA 0.523 4.987 4.470 -0.011 0.000 0.236 165 S C 0.693 175.428 174.600 0.224 0.000 0.991 165 S CA 0.259 58.621 58.200 0.270 0.000 0.963 165 S CB 0.567 63.855 63.200 0.147 0.000 0.865 165 S HN 1.948 nan 8.310 nan 0.000 0.488 166 A N 0.745 123.678 122.820 0.188 0.000 2.914 166 A HA -0.136 4.178 4.320 -0.011 0.000 0.280 166 A C 1.180 178.806 177.584 0.069 0.000 1.447 166 A CA 0.711 52.753 52.037 0.008 0.000 0.759 166 A CB -1.936 16.902 19.000 -0.271 0.000 1.034 166 A HN 0.680 nan 8.150 nan 0.000 0.529 167 G N -1.380 107.501 108.800 0.135 0.000 3.233 167 G HA2 0.524 4.477 3.960 -0.011 0.000 0.227 167 G HA3 0.524 4.477 3.960 -0.011 0.000 0.227 167 G C 1.677 176.647 174.900 0.116 0.000 1.175 167 G CA 1.371 46.527 45.100 0.094 0.000 0.781 167 G HN 2.401 nan 8.290 nan 0.000 0.542 168 G N -0.756 108.172 108.800 0.212 0.000 2.176 168 G HA2 -0.100 3.853 3.960 -0.011 0.000 0.232 168 G HA3 -0.100 3.853 3.960 -0.011 0.000 0.232 168 G C 0.397 175.508 174.900 0.352 0.000 0.986 168 G CA 0.641 45.909 45.100 0.279 0.000 0.643 168 G HN 1.667 nan 8.290 nan 0.000 0.522 169 S N -0.750 115.101 115.700 0.251 0.000 2.671 169 S HA 0.926 5.390 4.470 -0.011 0.000 0.277 169 S C -0.791 173.673 174.600 -0.227 0.000 1.165 169 S CA -0.270 57.843 58.200 -0.146 0.000 0.822 169 S CB 2.576 65.670 63.200 -0.178 0.000 1.150 169 S HN 1.793 nan 8.310 nan 0.000 0.479 170 F N -1.101 118.525 119.950 -0.540 0.000 2.645 170 F HA 0.860 5.381 4.527 -0.010 0.000 0.310 170 F C -0.661 174.894 175.800 -0.409 0.000 1.102 170 F CA -0.534 57.105 58.000 -0.601 0.000 0.952 170 F CB 1.264 39.625 39.000 -1.065 0.000 1.326 170 F HN 0.859 nan 8.300 nan 0.000 0.456 171 T N 0.194 114.686 114.554 -0.103 0.000 2.888 171 T HA 0.828 5.171 4.350 -0.011 0.000 0.284 171 T C -1.250 173.514 174.700 0.107 0.000 1.017 171 T CA -0.704 61.385 62.100 -0.019 0.000 1.022 171 T CB 1.550 70.397 68.868 -0.036 0.000 1.013 171 T HN 0.757 nan 8.240 nan 0.000 0.465 172 V N 3.491 123.524 119.914 0.199 0.000 2.735 172 V HA 0.852 4.965 4.120 -0.011 0.000 0.310 172 V C -0.107 176.097 176.094 0.183 0.000 1.061 172 V CA -1.047 61.389 62.300 0.226 0.000 0.913 172 V CB 1.777 33.767 31.823 0.278 0.000 1.005 172 V HN 1.216 nan 8.190 nan 0.000 0.428 173 R N 0.795 121.420 120.500 0.208 0.000 2.716 173 R HA 0.537 4.871 4.340 -0.011 0.000 0.271 173 R C -1.048 175.444 176.300 0.319 0.000 1.028 173 R CA -0.750 55.475 56.100 0.208 0.000 0.883 173 R CB 1.398 31.780 30.300 0.136 0.000 1.250 173 R HN 0.459 nan 8.270 nan 0.000 0.465 174 T N 1.564 116.295 114.554 0.295 0.000 2.902 174 T HA -0.016 4.328 4.350 -0.011 0.000 0.301 174 T C -0.307 174.449 174.700 0.093 0.000 1.012 174 T CA 0.542 62.752 62.100 0.183 0.000 1.151 174 T CB 0.414 69.329 68.868 0.077 0.000 0.946 174 T HN 0.492 nan 8.240 nan 0.000 0.542 175 D N 1.431 121.852 120.400 0.036 0.000 2.304 175 D HA 0.210 4.844 4.640 -0.011 0.000 0.250 175 D C 1.121 177.427 176.300 0.010 0.000 1.107 175 D CA -0.321 53.703 54.000 0.041 0.000 0.885 175 D CB 0.863 41.688 40.800 0.041 0.000 1.192 175 D HN 0.535 nan 8.370 nan 0.000 0.436 176 T N 0.286 114.855 114.554 0.024 0.000 3.129 176 T HA 0.424 4.768 4.350 -0.011 0.000 0.267 176 T C 0.927 175.635 174.700 0.014 0.000 1.018 176 T CA -0.285 61.824 62.100 0.014 0.000 0.903 176 T CB 0.134 69.014 68.868 0.020 0.000 1.067 176 T HN 0.267 nan 8.240 nan 0.000 0.549 177 G N 0.716 109.526 108.800 0.017 0.000 2.574 177 G HA2 0.470 4.423 3.960 -0.011 0.000 0.248 177 G HA3 0.470 4.423 3.960 -0.011 0.000 0.248 177 G C -0.432 174.471 174.900 0.004 0.000 1.422 177 G CA -0.784 44.326 45.100 0.017 0.000 1.051 177 G HN 0.317 nan 8.290 nan 0.000 0.560 178 E N 1.225 121.427 120.200 0.003 0.000 2.417 178 E HA 0.140 4.483 4.350 -0.011 0.000 0.261 178 E C -2.103 174.490 176.600 -0.012 0.000 1.000 178 E CA -1.079 55.318 56.400 -0.006 0.000 0.919 178 E CB 0.732 30.427 29.700 -0.008 0.000 0.955 178 E HN 0.066 nan 8.360 nan 0.000 0.455 179 P HA 0.065 nan 4.420 nan 0.000 0.271 179 P C -0.295 176.989 177.300 -0.027 0.000 1.226 179 P CA 0.358 63.443 63.100 -0.025 0.000 0.765 179 P CB 0.404 32.089 31.700 -0.027 0.000 0.835 180 M N 1.664 121.246 119.600 -0.030 0.000 2.342 180 M HA 0.324 4.798 4.480 -0.011 0.000 0.332 180 M C 1.743 178.018 176.300 -0.040 0.000 1.166 180 M CA -0.206 55.074 55.300 -0.033 0.000 1.086 180 M CB 1.199 33.780 32.600 -0.032 0.000 1.541 180 M HN 0.404 nan 8.290 nan 0.000 0.462 181 G N 1.206 109.980 108.800 -0.044 0.000 2.496 181 G HA2 -0.005 3.949 3.960 -0.011 0.000 0.214 181 G HA3 -0.005 3.949 3.960 -0.011 0.000 0.214 181 G C 0.415 175.275 174.900 -0.066 0.000 1.234 181 G CA 0.438 45.508 45.100 -0.051 0.000 0.807 181 G HN 0.622 nan 8.290 nan 0.000 0.543 182 R N -1.466 118.986 120.500 -0.081 0.000 2.668 182 R HA 0.533 4.867 4.340 -0.011 0.000 0.272 182 R C -0.328 175.911 176.300 -0.103 0.000 1.019 182 R CA 0.276 56.315 56.100 -0.101 0.000 0.894 182 R CB 1.409 31.631 30.300 -0.130 0.000 1.228 182 R HN 0.888 nan 8.270 nan 0.000 0.460 183 G N 0.697 109.441 108.800 -0.094 0.000 2.318 183 G HA2 -0.034 3.920 3.960 -0.011 0.000 0.367 183 G HA3 -0.034 3.920 3.960 -0.011 0.000 0.367 183 G C -1.449 173.414 174.900 -0.061 0.000 1.260 183 G CA -0.496 44.548 45.100 -0.093 0.000 1.055 183 G HN 0.591 nan 8.290 nan 0.000 0.484 184 T N 0.421 114.935 114.554 -0.066 0.000 2.921 184 T HA 0.604 4.947 4.350 -0.011 0.000 0.297 184 T C -0.569 174.106 174.700 -0.041 0.000 1.013 184 T CA -0.493 61.574 62.100 -0.054 0.000 0.990 184 T CB 1.812 70.630 68.868 -0.084 0.000 1.023 184 T HN 0.728 nan 8.240 nan 0.000 0.447 185 K N 3.013 123.401 120.400 -0.021 0.000 2.394 185 K HA 0.650 4.964 4.320 -0.011 0.000 0.260 185 K C -1.216 175.387 176.600 0.006 0.000 0.967 185 K CA -0.596 55.686 56.287 -0.008 0.000 0.855 185 K CB 0.911 33.410 32.500 -0.002 0.000 1.101 185 K HN 0.347 nan 8.250 nan 0.000 0.433 186 V N 6.591 126.509 119.914 0.006 0.000 2.370 186 V HA 0.379 4.492 4.120 -0.011 0.000 0.279 186 V C -0.099 176.001 176.094 0.010 0.000 1.029 186 V CA -0.685 61.632 62.300 0.029 0.000 0.870 186 V CB 1.095 32.943 31.823 0.043 0.000 0.984 186 V HN 0.715 nan 8.190 nan 0.000 0.451 187 I N 6.255 126.831 120.570 0.009 0.000 2.328 187 I HA 0.369 4.533 4.170 -0.011 0.000 0.287 187 I C -0.423 175.606 176.117 -0.145 0.000 1.012 187 I CA -0.322 60.928 61.300 -0.084 0.000 1.195 187 I CB 1.236 39.174 38.000 -0.102 0.000 1.350 187 I HN 0.370 nan 8.210 nan 0.000 0.464 188 L N 6.196 127.314 121.223 -0.176 0.000 2.261 188 L HA 0.322 4.656 4.340 -0.011 0.000 0.289 188 L C 0.097 176.829 176.870 -0.229 0.000 1.059 188 L CA -0.538 54.189 54.840 -0.188 0.000 0.816 188 L CB 0.037 41.979 42.059 -0.195 0.000 1.191 188 L HN 0.500 nan 8.230 nan 0.000 0.431 189 H N 5.511 124.553 119.070 -0.046 0.000 2.911 189 H HA 0.265 4.814 4.556 -0.010 0.000 0.273 189 H C -0.036 175.264 175.328 -0.046 0.000 1.157 189 H CA -0.342 55.694 56.048 -0.020 0.000 1.402 189 H CB 0.719 30.488 29.762 0.011 0.000 1.463 189 H HN 0.445 nan 8.280 nan 0.000 0.475 190 L N 3.115 124.356 121.223 0.031 0.000 2.397 190 L HA 0.109 4.442 4.340 -0.011 0.000 0.271 190 L C 1.021 177.904 176.870 0.021 0.000 1.148 190 L CA -0.295 54.536 54.840 -0.016 0.000 0.825 190 L CB 0.718 42.773 42.059 -0.007 0.000 1.117 190 L HN 0.390 nan 8.230 nan 0.000 0.456 191 K N 1.794 122.197 120.400 0.006 0.000 2.494 191 K HA -0.110 4.204 4.320 -0.011 0.000 0.273 191 K C 1.073 177.695 176.600 0.038 0.000 0.970 191 K CA 0.102 56.407 56.287 0.030 0.000 0.963 191 K CB 0.568 33.087 32.500 0.031 0.000 0.913 191 K HN 0.603 nan 8.250 nan 0.000 0.502 192 E N 1.819 122.043 120.200 0.039 0.000 2.110 192 E HA -0.221 4.123 4.350 -0.011 0.000 0.193 192 E C 0.711 177.331 176.600 0.034 0.000 0.988 192 E CA 1.578 57.999 56.400 0.036 0.000 0.804 192 E CB 0.142 29.861 29.700 0.032 0.000 0.745 192 E HN 0.633 nan 8.360 nan 0.000 0.458 193 D N -0.254 120.170 120.400 0.040 0.000 2.336 193 D HA -0.063 4.570 4.640 -0.011 0.000 0.228 193 D C 0.369 176.699 176.300 0.049 0.000 1.120 193 D CA 0.086 54.111 54.000 0.041 0.000 0.839 193 D CB 0.241 41.071 40.800 0.051 0.000 0.932 193 D HN 0.088 nan 8.370 nan 0.000 0.509 194 Q N 0.148 119.984 119.800 0.059 0.000 2.141 194 Q HA 0.081 4.415 4.340 -0.011 0.000 0.248 194 Q C 1.070 177.125 176.000 0.092 0.000 0.834 194 Q CA 0.148 56.018 55.803 0.111 0.000 1.096 194 Q CB 0.686 29.520 28.738 0.161 0.000 1.189 194 Q HN 0.416 nan 8.270 nan 0.000 0.471 195 T N -2.703 111.864 114.554 0.021 0.000 3.160 195 T HA -0.082 4.262 4.350 -0.011 0.000 0.257 195 T C 1.434 176.112 174.700 -0.036 0.000 1.147 195 T CA 0.764 62.874 62.100 0.017 0.000 1.064 195 T CB 0.028 68.904 68.868 0.013 0.000 0.949 195 T HN 0.481 nan 8.240 nan 0.000 0.526 196 E N 0.137 120.242 120.200 -0.158 0.000 2.265 196 E HA -0.191 4.152 4.350 -0.011 0.000 0.196 196 E C 0.910 177.355 176.600 -0.259 0.000 0.996 196 E CA 0.810 57.056 56.400 -0.256 0.000 0.832 196 E CB -0.654 28.803 29.700 -0.406 0.000 0.756 196 E HN 0.639 nan 8.360 nan 0.000 0.491 197 Y N 0.770 121.110 120.300 0.066 0.000 2.529 197 Y HA 0.172 4.715 4.550 -0.011 0.000 0.290 197 Y C 1.616 177.568 175.900 0.087 0.000 1.177 197 Y CA 0.274 58.442 58.100 0.114 0.000 1.305 197 Y CB 0.075 38.650 38.460 0.191 0.000 1.047 197 Y HN 0.054 nan 8.280 nan 0.000 0.522 198 L N -0.551 120.748 121.223 0.127 0.000 2.446 198 L HA 0.043 4.377 4.340 -0.011 0.000 0.219 198 L C 0.400 177.306 176.870 0.060 0.000 1.116 198 L CA 0.367 55.260 54.840 0.089 0.000 0.844 198 L CB -0.092 42.001 42.059 0.057 0.000 0.970 198 L HN 0.087 nan 8.230 nan 0.000 0.457 199 E N 0.766 120.987 120.200 0.036 0.000 2.316 199 E HA -0.011 4.333 4.350 -0.011 0.000 0.275 199 E C 0.689 177.307 176.600 0.029 0.000 1.029 199 E CA -0.112 56.299 56.400 0.017 0.000 0.871 199 E CB 0.988 30.681 29.700 -0.012 0.000 1.022 199 E HN 0.254 nan 8.360 nan 0.000 0.418 200 E N 4.648 124.861 120.200 0.022 0.000 2.106 200 E HA -0.279 4.064 4.350 -0.011 0.000 0.192 200 E C 1.967 178.576 176.600 0.014 0.000 0.984 200 E CA 0.879 57.292 56.400 0.021 0.000 0.806 200 E CB -0.077 29.627 29.700 0.008 0.000 0.750 200 E HN 0.474 nan 8.360 nan 0.000 0.458 201 R N 0.972 121.476 120.500 0.006 0.000 2.127 201 R HA -0.179 4.155 4.340 -0.011 0.000 0.238 201 R C 2.290 178.596 176.300 0.010 0.000 1.134 201 R CA 1.608 57.709 56.100 0.002 0.000 0.975 201 R CB -0.195 30.102 30.300 -0.004 0.000 0.865 201 R HN 0.104 nan 8.270 nan 0.000 0.447 202 R N 1.044 121.553 120.500 0.016 0.000 2.066 202 R HA 0.017 4.351 4.340 -0.011 0.000 0.232 202 R C 2.209 178.554 176.300 0.075 0.000 1.131 202 R CA 1.831 57.952 56.100 0.034 0.000 0.955 202 R CB -0.518 29.785 30.300 0.005 0.000 0.851 202 R HN 0.371 nan 8.270 nan 0.000 0.432 203 I N 0.474 121.091 120.570 0.078 0.000 2.226 203 I HA -0.279 3.885 4.170 -0.011 0.000 0.245 203 I C 2.203 178.339 176.117 0.031 0.000 1.100 203 I CA 1.429 62.774 61.300 0.074 0.000 1.374 203 I CB -0.318 37.724 38.000 0.070 0.000 1.057 203 I HN 0.170 nan 8.210 nan 0.000 0.413 204 K N 0.966 121.376 120.400 0.017 0.000 2.032 204 K HA -0.232 4.082 4.320 -0.011 0.000 0.209 204 K C 2.037 178.633 176.600 -0.008 0.000 1.048 204 K CA 2.070 58.355 56.287 -0.002 0.000 0.927 204 K CB -0.219 32.276 32.500 -0.009 0.000 0.712 204 K HN 0.534 nan 8.250 nan 0.000 0.441 205 E N 0.675 120.876 120.200 0.001 0.000 2.150 205 E HA -0.162 4.181 4.350 -0.011 0.000 0.193 205 E C 1.973 178.569 176.600 -0.008 0.000 0.985 205 E CA 1.002 57.397 56.400 -0.008 0.000 0.814 205 E CB -0.313 29.388 29.700 0.001 0.000 0.752 205 E HN 0.295 nan 8.360 nan 0.000 0.466 206 I N 1.339 121.927 120.570 0.029 0.000 2.353 206 I HA -0.187 3.977 4.170 -0.011 0.000 0.248 206 I C 2.339 178.468 176.117 0.021 0.000 1.119 206 I CA 0.543 61.879 61.300 0.060 0.000 1.417 206 I CB 0.039 38.083 38.000 0.073 0.000 1.078 206 I HN -0.003 nan 8.210 nan 0.000 0.421 207 V N 0.883 120.787 119.914 -0.017 0.000 2.453 207 V HA -0.259 3.855 4.120 -0.011 0.000 0.247 207 V C 2.454 178.511 176.094 -0.062 0.000 1.048 207 V CA 1.741 64.019 62.300 -0.036 0.000 1.049 207 V CB -0.572 31.233 31.823 -0.029 0.000 0.672 207 V HN 0.385 nan 8.190 nan 0.000 0.457 208 K N 0.399 120.758 120.400 -0.069 0.000 2.211 208 K HA -0.194 4.119 4.320 -0.011 0.000 0.203 208 K C 2.164 178.665 176.600 -0.165 0.000 1.050 208 K CA 1.504 57.734 56.287 -0.096 0.000 0.945 208 K CB -0.055 32.402 32.500 -0.072 0.000 0.732 208 K HN 0.405 nan 8.250 nan 0.000 0.451 209 K N -1.156 119.125 120.400 -0.199 0.000 2.166 209 K HA -0.061 4.252 4.320 -0.011 0.000 0.201 209 K C 1.314 177.589 176.600 -0.542 0.000 1.052 209 K CA 0.983 57.041 56.287 -0.381 0.000 0.969 209 K CB 0.216 32.446 32.500 -0.449 0.000 0.761 209 K HN 0.273 nan 8.250 nan 0.000 0.459 210 H N -1.701 117.277 119.070 -0.152 0.000 3.017 210 H HA 0.257 4.806 4.556 -0.011 0.000 0.255 210 H C 0.313 175.536 175.328 -0.176 0.000 0.990 210 H CA 0.175 56.126 56.048 -0.161 0.000 1.205 210 H CB 1.320 31.000 29.762 -0.136 0.000 1.460 210 H HN -0.014 nan 8.280 nan 0.000 0.478 211 S N 2.304 117.965 115.700 -0.065 0.000 2.581 211 S HA 0.014 4.478 4.470 -0.011 0.000 0.245 211 S C 1.752 176.299 174.600 -0.088 0.000 1.115 211 S CA -0.322 57.842 58.200 -0.059 0.000 1.093 211 S CB 0.511 63.694 63.200 -0.029 0.000 0.853 211 S HN 0.429 nan 8.310 nan 0.000 0.479 212 Q N 0.065 119.724 119.800 -0.234 0.000 2.331 212 Q HA 0.063 4.397 4.340 -0.011 0.000 0.203 212 Q C 0.209 176.212 176.000 0.004 0.000 0.944 212 Q CA 1.153 56.826 55.803 -0.218 0.000 0.892 212 Q CB -0.337 28.149 28.738 -0.420 0.000 0.983 212 Q HN 0.523 nan 8.270 nan 0.000 0.482 213 F N 0.969 120.922 119.950 0.006 0.000 2.664 213 F HA 0.352 4.875 4.527 -0.006 0.000 0.303 213 F C 0.600 176.410 175.800 0.016 0.000 1.092 213 F CA -1.681 56.323 58.000 0.006 0.000 1.305 213 F CB 0.274 39.278 39.000 0.007 0.000 1.054 213 F HN -0.086 nan 8.300 nan 0.000 0.565 214 I N 0.708 121.384 120.570 0.177 0.000 2.533 214 I HA 0.103 4.267 4.170 -0.011 0.000 0.284 214 I C 1.480 177.671 176.117 0.124 0.000 1.109 214 I CA 0.165 61.556 61.300 0.152 0.000 1.412 214 I CB 0.428 38.504 38.000 0.127 0.000 1.396 214 I HN 0.166 nan 8.210 nan 0.000 0.543 215 G N 6.824 115.671 108.800 0.079 0.000 3.562 215 G HA2 0.212 4.165 3.960 -0.011 0.000 0.279 215 G HA3 0.212 4.165 3.960 -0.011 0.000 0.279 215 G C -0.248 174.385 174.900 -0.445 0.000 1.314 215 G CA 0.047 45.057 45.100 -0.150 0.000 1.189 215 G HN 0.497 nan 8.290 nan 0.000 0.562 216 Y N -1.195 119.123 120.300 0.030 0.000 2.581 216 Y HA 0.427 4.973 4.550 -0.008 0.000 0.345 216 Y C -2.267 173.659 175.900 0.044 0.000 1.036 216 Y CA -2.559 55.560 58.100 0.033 0.000 1.042 216 Y CB 1.797 40.272 38.460 0.026 0.000 1.289 216 Y HN -0.072 nan 8.280 nan 0.000 0.471 217 P HA 0.192 nan 4.420 nan 0.000 0.267 217 P C -0.892 176.494 177.300 0.143 0.000 1.209 217 P CA 0.495 63.679 63.100 0.140 0.000 0.763 217 P CB 0.332 32.113 31.700 0.135 0.000 0.816 218 I N 2.956 123.577 120.570 0.086 0.000 2.382 218 I HA 0.251 4.415 4.170 -0.011 0.000 0.285 218 I C -0.014 176.120 176.117 0.029 0.000 1.007 218 I CA -0.217 61.123 61.300 0.067 0.000 1.142 218 I CB 1.516 39.546 38.000 0.049 0.000 1.289 218 I HN 0.179 nan 8.210 nan 0.000 0.453 219 T N 6.656 121.231 114.554 0.036 0.000 2.807 219 T HA 0.481 4.825 4.350 -0.011 0.000 0.279 219 T C -0.527 174.179 174.700 0.009 0.000 0.993 219 T CA -0.480 61.603 62.100 -0.029 0.000 0.970 219 T CB 2.057 70.889 68.868 -0.059 0.000 0.950 219 T HN 0.247 nan 8.240 nan 0.000 0.441 220 L N 3.179 124.336 121.223 -0.109 0.000 2.334 220 L HA 0.691 5.024 4.340 -0.011 0.000 0.277 220 L C -1.562 175.179 176.870 -0.215 0.000 1.075 220 L CA -0.361 54.452 54.840 -0.045 0.000 0.804 220 L CB 0.237 42.267 42.059 -0.048 0.000 1.174 220 L HN 0.607 nan 8.230 nan 0.000 0.438 221 F N 4.764 124.705 119.950 -0.015 0.000 2.513 221 F HA 0.371 4.892 4.527 -0.011 0.000 0.358 221 F C -0.278 175.519 175.800 -0.004 0.000 1.118 221 F CA -0.883 57.109 58.000 -0.014 0.000 1.037 221 F CB 1.630 40.619 39.000 -0.019 0.000 1.276 221 F HN 0.079 nan 8.300 nan 0.000 0.446 222 V N 2.956 122.931 119.914 0.102 0.000 2.397 222 V HA 0.046 4.160 4.120 -0.011 0.000 0.262 222 V C 0.289 176.433 176.094 0.084 0.000 1.047 222 V CA -0.359 61.985 62.300 0.073 0.000 1.003 222 V CB 0.592 32.433 31.823 0.030 0.000 1.037 222 V HN 0.685 nan 8.190 nan 0.000 0.480 223 E N 5.208 125.458 120.200 0.083 0.000 2.229 223 E HA 0.448 4.792 4.350 -0.011 0.000 0.283 223 E C -0.726 175.903 176.600 0.049 0.000 1.030 223 E CA -0.621 55.821 56.400 0.070 0.000 0.836 223 E CB 0.607 30.342 29.700 0.059 0.000 1.068 223 E HN 0.653 nan 8.360 nan 0.000 0.401 224 K N 3.453 123.880 120.400 0.045 0.000 2.601 224 K HA 0.257 4.571 4.320 -0.011 0.000 0.249 224 K C -1.422 175.201 176.600 0.037 0.000 0.966 224 K CA -0.644 55.664 56.287 0.035 0.000 0.827 224 K CB 1.836 34.353 32.500 0.028 0.000 1.178 224 K HN 0.356 nan 8.250 nan 0.000 0.437 225 E N 2.376 122.599 120.200 0.038 0.000 2.338 225 E HA 0.215 4.559 4.350 -0.011 0.000 0.272 225 E C -0.256 176.373 176.600 0.050 0.000 1.029 225 E CA -0.246 56.184 56.400 0.050 0.000 0.872 225 E CB 0.640 30.372 29.700 0.053 0.000 1.015 225 E HN 0.312 nan 8.360 nan 0.000 0.417 226 L N 1.560 122.832 121.223 0.081 0.000 2.439 226 L HA 0.258 4.592 4.340 -0.011 0.000 0.259 226 L C 0.828 177.726 176.870 0.046 0.000 1.129 226 L CA -0.676 54.212 54.840 0.079 0.000 0.803 226 L CB 0.544 42.680 42.059 0.129 0.000 1.161 226 L HN 0.593 nan 8.230 nan 0.000 0.462 227 E N 0.506 120.663 120.200 -0.071 0.000 2.529 227 E HA -0.162 4.182 4.350 -0.011 0.000 0.259 227 E C -0.070 176.255 176.600 -0.457 0.000 0.966 227 E CA 0.270 56.469 56.400 -0.334 0.000 0.937 227 E CB 0.118 29.518 29.700 -0.500 0.000 0.923 227 E HN 0.639 nan 8.360 nan 0.000 0.468 228 H N 1.057 120.009 119.070 -0.197 0.000 4.515 228 H HA -0.195 4.355 4.556 -0.010 0.000 0.114 228 H C -0.001 175.145 175.328 -0.304 0.000 0.658 228 H CA 1.767 57.636 56.048 -0.298 0.000 1.231 228 H CB -1.365 28.132 29.762 -0.441 0.000 0.647 228 H HN 0.616 nan 8.280 nan 0.000 0.590 229 H N 0.000 119.130 119.070 0.101 0.000 2.539 229 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 229 H CA 0.000 56.087 56.048 0.065 0.000 1.023 229 H CB 0.000 29.791 29.762 0.048 0.000 1.292 229 H HN 0.000 nan 8.280 nan 0.000 0.496