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 3bjq_1_A DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRXXXXXT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE RVKYTXXXXI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATXXNDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.019 176.000 0.031 0.000 1.003 8 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 8 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 9 A N 2.154 124.999 122.820 0.041 0.000 2.386 9 A HA 0.719 5.039 4.320 -0.000 0.000 0.248 9 A C -0.333 177.276 177.584 0.042 0.000 1.082 9 A CA -0.208 51.860 52.037 0.053 0.000 0.789 9 A CB 0.379 19.413 19.000 0.056 0.000 1.025 9 A HN 0.464 nan 8.150 nan 0.000 0.490 10 R N 0.225 120.753 120.500 0.047 0.000 2.608 10 R HA 0.459 4.799 4.340 -0.000 0.000 0.255 10 R C -0.657 175.671 176.300 0.047 0.000 1.086 10 R CA -1.003 55.123 56.100 0.043 0.000 1.125 10 R CB 0.356 30.685 30.300 0.049 0.000 1.193 10 R HN 0.403 nan 8.270 nan 0.000 0.553 11 V N 2.070 122.014 119.914 0.050 0.000 2.427 11 V HA 0.089 4.208 4.120 -0.000 0.000 0.268 11 V C 0.406 176.537 176.094 0.061 0.000 1.046 11 V CA -0.357 61.975 62.300 0.052 0.000 0.970 11 V CB 1.067 32.920 31.823 0.052 0.000 1.001 11 V HN 0.308 nan 8.190 nan 0.000 0.476 12 V N 4.426 124.374 119.914 0.055 0.000 2.607 12 V HA 0.231 4.351 4.120 -0.000 0.000 0.289 12 V C 0.292 176.423 176.094 0.062 0.000 1.053 12 V CA -0.444 61.890 62.300 0.057 0.000 0.996 12 V CB 1.761 33.612 31.823 0.046 0.000 0.995 12 V HN 0.882 nan 8.190 nan 0.000 0.476 13 D N 6.822 127.267 120.400 0.075 0.000 2.380 13 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 13 D C -1.511 174.825 176.300 0.060 0.000 1.154 13 D CA -1.990 52.055 54.000 0.076 0.000 0.859 13 D CB 2.082 42.950 40.800 0.114 0.000 1.045 13 D HN 0.232 nan 8.370 nan 0.000 0.495 14 P HA -0.054 nan 4.420 nan 0.000 0.219 14 P C 1.726 179.053 177.300 0.045 0.000 1.150 14 P CA 0.560 63.686 63.100 0.044 0.000 0.814 14 P CB 0.622 32.344 31.700 0.038 0.000 0.787 15 I N -0.592 120.003 120.570 0.042 0.000 2.202 15 I HA -0.171 3.998 4.170 -0.000 0.000 0.242 15 I C 2.611 178.761 176.117 0.056 0.000 1.091 15 I CA 1.200 62.526 61.300 0.042 0.000 1.368 15 I CB -0.723 37.292 38.000 0.024 0.000 1.058 15 I HN -0.194 nan 8.210 nan 0.000 0.410 16 L N -0.315 120.932 121.223 0.041 0.000 2.217 16 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 16 L C 2.548 179.460 176.870 0.070 0.000 1.107 16 L CA 0.822 55.682 54.840 0.032 0.000 0.783 16 L CB -0.443 41.605 42.059 -0.019 0.000 0.919 16 L HN 0.203 nan 8.230 nan 0.000 0.442 17 S N -0.772 114.963 115.700 0.059 0.000 2.371 17 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 17 S C 2.010 176.644 174.600 0.058 0.000 1.029 17 S CA 1.629 59.858 58.200 0.048 0.000 0.978 17 S CB -0.126 63.096 63.200 0.038 0.000 0.833 17 S HN 0.400 nan 8.310 nan 0.000 0.466 18 T N 0.552 115.145 114.554 0.066 0.000 2.746 18 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 18 T C 1.680 176.424 174.700 0.072 0.000 1.039 18 T CA 1.718 63.854 62.100 0.061 0.000 1.142 18 T CB -0.400 68.501 68.868 0.056 0.000 0.866 18 T HN 0.565 nan 8.240 nan 0.000 0.444 19 H N 1.308 120.386 119.070 0.014 0.000 2.321 19 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 19 H C 2.251 177.603 175.328 0.040 0.000 1.087 19 H CA 1.684 57.744 56.048 0.020 0.000 1.319 19 H CB -0.450 29.312 29.762 0.000 0.000 1.379 19 H HN 0.300 nan 8.280 nan 0.000 0.501 20 A N 0.968 123.842 122.820 0.090 0.000 1.940 20 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 20 A C 2.375 179.975 177.584 0.026 0.000 1.176 20 A CA 1.768 53.827 52.037 0.036 0.000 0.631 20 A CB -0.486 18.524 19.000 0.017 0.000 0.814 20 A HN 0.525 nan 8.150 nan 0.000 0.446 21 R N -1.031 119.482 120.500 0.022 0.000 2.148 21 R HA -0.080 4.260 4.340 -0.000 0.000 0.227 21 R C 1.942 178.250 176.300 0.014 0.000 1.103 21 R CA 0.906 57.022 56.100 0.026 0.000 0.983 21 R CB -0.366 29.950 30.300 0.027 0.000 0.874 21 R HN 0.510 nan 8.270 nan 0.000 0.451 22 G N -0.351 108.431 108.800 -0.031 0.000 3.042 22 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.212 22 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.212 22 G C -0.068 174.791 174.900 -0.067 0.000 1.166 22 G CA -0.453 44.609 45.100 -0.062 0.000 0.767 22 G HN 0.208 nan 8.290 nan 0.000 0.546 23 Y N 2.378 122.586 120.300 -0.152 0.000 2.526 23 Y HA 0.407 4.956 4.550 -0.000 0.000 0.330 23 Y C 0.130 175.991 175.900 -0.065 0.000 1.156 23 Y CA -0.334 57.694 58.100 -0.120 0.000 1.419 23 Y CB 0.464 38.873 38.460 -0.084 0.000 1.250 23 Y HN -0.080 nan 8.280 nan 0.000 0.540 24 R N 5.136 125.280 120.500 -0.593 0.000 2.628 24 R HA 0.307 4.647 4.340 -0.000 0.000 0.288 24 R C -1.382 174.581 176.300 -0.561 0.000 0.980 24 R CA -0.941 54.913 56.100 -0.410 0.000 0.891 24 R CB 1.976 32.142 30.300 -0.223 0.000 1.188 24 R HN 0.658 nan 8.270 nan 0.000 0.450 25 Q N 1.428 121.041 119.800 -0.312 0.000 2.454 25 Q HA 0.167 4.507 4.340 -0.000 0.000 0.255 25 Q C 0.748 176.705 176.000 -0.072 0.000 1.034 25 Q CA -0.130 55.566 55.803 -0.178 0.000 0.736 25 Q CB 1.953 30.665 28.738 -0.043 0.000 1.210 25 Q HN 0.797 nan 8.270 nan 0.000 0.500 26 S N 0.203 115.858 115.700 -0.075 0.000 2.399 26 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 26 S C 1.613 176.203 174.600 -0.017 0.000 1.022 26 S CA 1.748 59.922 58.200 -0.043 0.000 0.983 26 S CB -0.210 62.962 63.200 -0.047 0.000 0.803 26 S HN 0.595 nan 8.310 nan 0.000 0.480 27 T N -0.287 114.265 114.554 -0.004 0.000 3.148 27 T HA 0.337 4.686 4.350 -0.000 0.000 0.253 27 T C 0.462 175.191 174.700 0.049 0.000 1.134 27 T CA -0.247 61.861 62.100 0.014 0.000 1.051 27 T CB -0.592 68.287 68.868 0.018 0.000 0.959 27 T HN 0.347 nan 8.240 nan 0.000 0.525 28 L N 2.024 123.289 121.223 0.071 0.000 2.292 28 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 28 L C 1.001 177.943 176.870 0.120 0.000 1.065 28 L CA -0.809 54.116 54.840 0.141 0.000 0.806 28 L CB 1.469 43.632 42.059 0.174 0.000 1.175 28 L HN 0.280 nan 8.230 nan 0.000 0.431 29 I N -1.412 119.239 120.570 0.135 0.000 4.154 29 I HA 0.303 4.473 4.170 -0.000 0.000 0.334 29 I C 1.766 177.969 176.117 0.144 0.000 1.371 29 I CA 0.059 61.376 61.300 0.029 0.000 1.110 29 I CB 0.451 38.324 38.000 -0.212 0.000 1.085 29 I HN 0.591 nan 8.210 nan 0.000 0.398 30 G N 2.317 111.348 108.800 0.385 0.000 2.505 30 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 30 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 30 G C 1.574 176.756 174.900 0.471 0.000 1.145 30 G CA 0.975 46.373 45.100 0.497 0.000 0.761 30 G HN 0.457 nan 8.290 nan 0.000 0.571 31 K N 0.268 120.907 120.400 0.399 0.000 2.439 31 K HA 0.064 4.384 4.320 -0.000 0.000 0.197 31 K C 2.197 178.901 176.600 0.172 0.000 1.041 31 K CA 0.479 56.948 56.287 0.304 0.000 0.970 31 K CB 0.071 32.684 32.500 0.189 0.000 0.773 31 K HN 0.255 nan 8.250 nan 0.000 0.479 32 K N 0.075 120.540 120.400 0.109 0.000 2.365 32 K HA 0.000 4.320 4.320 -0.000 0.000 0.197 32 K C 1.293 177.877 176.600 -0.026 0.000 1.042 32 K CA 0.574 56.875 56.287 0.023 0.000 0.987 32 K CB 0.228 32.718 32.500 -0.017 0.000 0.779 32 K HN 0.009 nan 8.250 nan 0.000 0.484 33 L N -0.864 120.338 121.223 -0.034 0.000 2.286 33 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 33 L C 0.435 177.125 176.870 -0.299 0.000 1.068 33 L CA 1.124 55.812 54.840 -0.253 0.000 0.811 33 L CB 0.199 41.978 42.059 -0.467 0.000 0.989 33 L HN -0.053 nan 8.230 nan 0.000 0.467 34 F N 0.246 120.263 119.950 0.110 0.000 2.449 34 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 34 F C -2.183 173.709 175.800 0.153 0.000 1.245 34 F CA -2.568 55.501 58.000 0.115 0.000 1.193 34 F CB 0.043 39.115 39.000 0.120 0.000 1.425 34 F HN -0.196 nan 8.300 nan 0.000 0.544 35 P HA -0.059 nan 4.420 nan 0.000 0.265 35 P C -0.068 177.419 177.300 0.311 0.000 1.187 35 P CA 0.135 63.363 63.100 0.213 0.000 0.766 35 P CB 0.756 32.541 31.700 0.143 0.000 0.820 36 V N 3.043 123.089 119.914 0.220 0.000 2.470 36 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 36 V C 0.681 176.865 176.094 0.150 0.000 1.040 36 V CA 0.515 62.922 62.300 0.177 0.000 1.008 36 V CB -0.108 31.770 31.823 0.091 0.000 0.990 36 V HN 0.680 nan 8.190 nan 0.000 0.477 37 A N 8.279 131.166 122.820 0.112 0.000 2.414 37 A HA 0.910 5.230 4.320 -0.000 0.000 0.306 37 A C -2.877 174.629 177.584 -0.129 0.000 1.054 37 A CA -1.819 50.203 52.037 -0.025 0.000 0.724 37 A CB 2.107 21.020 19.000 -0.145 0.000 1.267 37 A HN 0.590 nan 8.150 nan 0.000 0.418 38 P HA 0.425 nan 4.420 nan 0.000 0.280 38 P C -0.305 176.849 177.300 -0.242 0.000 1.244 38 P CA 0.025 63.031 63.100 -0.157 0.000 0.784 38 P CB 1.275 32.914 31.700 -0.102 0.000 0.913 39 V N -0.656 119.112 119.914 -0.244 0.000 3.141 39 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 39 V C 0.568 176.570 176.094 -0.153 0.000 1.157 39 V CA -0.375 61.783 62.300 -0.235 0.000 1.041 39 V CB 1.252 32.883 31.823 -0.320 0.000 1.071 39 V HN 0.451 nan 8.190 nan 0.000 0.441 40 A N 0.148 122.917 122.820 -0.086 0.000 2.108 40 A HA 0.384 4.704 4.320 -0.000 0.000 0.206 40 A C 0.974 178.561 177.584 0.004 0.000 1.212 40 A CA 0.114 52.125 52.037 -0.043 0.000 0.843 40 A CB -0.083 18.911 19.000 -0.010 0.000 0.902 40 A HN 0.885 nan 8.150 nan 0.000 0.477 41 Q N -1.078 118.755 119.800 0.055 0.000 2.243 41 Q HA 0.386 4.726 4.340 -0.000 0.000 0.252 41 Q C -0.427 175.666 176.000 0.155 0.000 0.909 41 Q CA -0.573 55.305 55.803 0.125 0.000 0.922 41 Q CB 0.971 29.775 28.738 0.111 0.000 1.215 41 Q HN 0.521 nan 8.270 nan 0.000 0.427 42 Y N 0.643 120.986 120.300 0.073 0.000 2.439 42 Y HA 0.058 4.608 4.550 -0.000 0.000 0.292 42 Y C 1.180 177.071 175.900 -0.015 0.000 1.130 42 Y CA 0.845 58.996 58.100 0.084 0.000 1.254 42 Y CB 0.642 39.123 38.460 0.035 0.000 1.000 42 Y HN 0.619 nan 8.280 nan 0.000 0.554 43 G N -1.360 107.401 108.800 -0.065 0.000 2.620 43 G HA2 0.577 4.536 3.960 -0.000 0.000 0.301 43 G HA3 0.577 4.536 3.960 -0.000 0.000 0.301 43 G C -0.510 174.037 174.900 -0.589 0.000 1.347 43 G CA -0.087 44.763 45.100 -0.416 0.000 0.971 43 G HN 0.306 nan 8.290 nan 0.000 0.488 44 G N -0.064 108.160 108.800 -0.960 0.000 2.393 44 G HA2 0.534 4.493 3.960 -0.000 0.000 0.264 44 G HA3 0.534 4.493 3.960 -0.000 0.000 0.264 44 G C -1.657 173.061 174.900 -0.303 0.000 1.221 44 G CA -0.817 44.001 45.100 -0.470 0.000 0.912 44 G HN 0.636 nan 8.290 nan 0.000 0.483 45 K N 0.044 120.480 120.400 0.060 0.000 2.324 45 K HA 0.582 4.902 4.320 -0.000 0.000 0.253 45 K C -0.323 176.446 176.600 0.282 0.000 0.932 45 K CA -0.648 55.720 56.287 0.135 0.000 0.799 45 K CB 2.571 35.100 32.500 0.048 0.000 1.154 45 K HN 0.367 nan 8.250 nan 0.000 0.425 46 I N 3.558 124.231 120.570 0.173 0.000 2.587 46 I HA -0.076 4.094 4.170 -0.000 0.000 0.284 46 I C 0.025 176.089 176.117 -0.088 0.000 1.134 46 I CA -0.300 61.008 61.300 0.013 0.000 1.410 46 I CB 0.148 38.044 38.000 -0.174 0.000 1.392 46 I HN 0.312 nan 8.210 nan 0.000 0.545 47 L N 8.346 129.535 121.223 -0.056 0.000 2.456 47 L HA 0.175 4.515 4.340 -0.000 0.000 0.277 47 L C 0.086 176.505 176.870 -0.751 0.000 1.124 47 L CA 0.804 55.450 54.840 -0.323 0.000 0.880 47 L CB 0.131 42.061 42.059 -0.215 0.000 1.192 47 L HN 0.543 nan 8.230 nan 0.000 0.463 48 T N 5.615 119.602 114.554 -0.945 0.000 2.859 48 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 48 T C -0.680 173.345 174.700 -1.125 0.000 1.005 48 T CA -0.039 61.441 62.100 -1.034 0.000 1.025 48 T CB 0.664 68.935 68.868 -0.995 0.000 0.977 48 T HN 0.195 nan 8.240 nan 0.000 0.458 49 F N 1.736 121.539 119.950 -0.245 0.000 2.366 49 F HA 0.587 5.114 4.527 -0.000 0.000 0.366 49 F C 0.868 176.721 175.800 0.089 0.000 1.096 49 F CA -0.981 56.912 58.000 -0.178 0.000 1.060 49 F CB 0.946 39.659 39.000 -0.479 0.000 1.282 49 F HN 0.737 nan 8.300 nan 0.000 0.450 50 G N 1.876 110.904 108.800 0.380 0.000 2.606 50 G HA2 0.203 4.163 3.960 -0.000 0.000 0.262 50 G HA3 0.203 4.163 3.960 -0.000 0.000 0.262 50 G C 0.911 176.060 174.900 0.415 0.000 1.394 50 G CA -0.553 44.789 45.100 0.403 0.000 1.044 50 G HN 0.573 nan 8.290 nan 0.000 0.553 51 K N -0.371 120.210 120.400 0.301 0.000 2.063 51 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 51 K C 2.177 178.928 176.600 0.252 0.000 1.048 51 K CA 2.090 58.534 56.287 0.261 0.000 0.928 51 K CB -0.133 32.463 32.500 0.161 0.000 0.713 51 K HN 0.412 nan 8.250 nan 0.000 0.442 52 E N 0.695 121.023 120.200 0.214 0.000 2.072 52 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 52 E C 1.925 178.662 176.600 0.228 0.000 0.985 52 E CA 1.329 57.842 56.400 0.189 0.000 0.801 52 E CB -0.352 29.437 29.700 0.147 0.000 0.750 52 E HN 0.457 nan 8.360 nan 0.000 0.452 53 A N 0.379 123.351 122.820 0.252 0.000 1.877 53 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 53 A C 1.962 179.587 177.584 0.068 0.000 1.186 53 A CA 1.314 53.484 52.037 0.221 0.000 0.620 53 A CB -0.863 18.285 19.000 0.247 0.000 0.822 53 A HN 0.232 nan 8.150 nan 0.000 0.443 54 F N -0.442 119.579 119.950 0.119 0.000 2.234 54 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 54 F C 2.407 178.255 175.800 0.081 0.000 1.087 54 F CA 1.558 59.580 58.000 0.036 0.000 1.340 54 F CB -0.296 38.713 39.000 0.016 0.000 1.031 54 F HN 0.193 nan 8.300 nan 0.000 0.500 55 R N 0.543 121.206 120.500 0.271 0.000 2.066 55 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 55 R C 2.141 178.545 176.300 0.173 0.000 1.131 55 R CA 1.360 57.571 56.100 0.185 0.000 0.955 55 R CB -0.538 29.855 30.300 0.156 0.000 0.851 55 R HN 0.282 nan 8.270 nan 0.000 0.432 56 L N -0.359 120.995 121.223 0.219 0.000 2.046 56 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 56 L C 2.324 179.378 176.870 0.306 0.000 1.077 56 L CA 1.282 56.288 54.840 0.276 0.000 0.747 56 L CB -0.579 41.713 42.059 0.389 0.000 0.896 56 L HN 0.275 nan 8.230 nan 0.000 0.432 57 Y N 1.085 121.368 120.300 -0.029 0.000 2.193 57 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 57 Y C 1.676 177.494 175.900 -0.137 0.000 1.166 57 Y CA 1.568 59.417 58.100 -0.418 0.000 1.181 57 Y CB -0.119 37.937 38.460 -0.673 0.000 0.976 57 Y HN 0.237 nan 8.280 nan 0.000 0.520 58 N N 0.074 118.765 118.700 -0.015 0.000 2.458 58 N HA 0.106 4.846 4.740 -0.000 0.000 0.274 58 N C -0.837 174.667 175.510 -0.010 0.000 1.242 58 N CA 0.197 53.204 53.050 -0.071 0.000 0.904 58 N CB 0.437 38.908 38.487 -0.027 0.000 1.206 58 N HN 0.069 nan 8.380 nan 0.000 0.510 59 T N 0.425 114.994 114.554 0.025 0.000 2.795 59 T HA 0.173 4.523 4.350 -0.000 0.000 0.282 59 T C 0.403 175.117 174.700 0.024 0.000 0.980 59 T CA -0.534 61.590 62.100 0.041 0.000 1.012 59 T CB 2.120 71.035 68.868 0.079 0.000 0.936 59 T HN -0.004 nan 8.240 nan 0.000 0.457 60 K N 2.269 122.677 120.400 0.013 0.000 2.416 60 K HA 0.501 4.821 4.320 -0.000 0.000 0.283 60 K C 0.275 176.886 176.600 0.020 0.000 1.037 60 K CA -0.131 56.160 56.287 0.007 0.000 0.995 60 K CB 0.189 32.690 32.500 0.002 0.000 0.938 60 K HN 0.762 nan 8.250 nan 0.000 0.475 68 K N 0.418 120.812 120.400 -0.010 0.000 2.366 68 K HA 0.092 4.412 4.320 -0.000 0.000 0.198 68 K C 0.727 177.316 176.600 -0.018 0.000 1.044 68 K CA 0.458 56.739 56.287 -0.009 0.000 0.973 68 K CB 0.549 33.046 32.500 -0.006 0.000 0.767 68 K HN 0.524 nan 8.250 nan 0.000 0.475 69 R N 0.789 121.271 120.500 -0.031 0.000 2.778 69 R HA 0.444 4.784 4.340 -0.000 0.000 0.277 69 R C -0.512 175.734 176.300 -0.090 0.000 0.977 69 R CA -0.667 55.404 56.100 -0.048 0.000 0.950 69 R CB 1.600 31.876 30.300 -0.041 0.000 1.165 69 R HN -0.099 nan 8.270 nan 0.000 0.474 70 I N 1.399 121.887 120.570 -0.135 0.000 2.478 70 I HA 0.421 4.590 4.170 -0.000 0.000 0.287 70 I C -1.028 174.856 176.117 -0.388 0.000 1.042 70 I CA -0.709 60.415 61.300 -0.293 0.000 1.067 70 I CB 1.794 39.623 38.000 -0.285 0.000 1.233 70 I HN 0.470 nan 8.210 nan 0.000 0.431 71 D N 4.721 124.837 120.400 -0.474 0.000 2.738 71 D HA 0.473 5.113 4.640 -0.000 0.000 0.237 71 D C -0.079 175.944 176.300 -0.461 0.000 1.123 71 D CA -0.212 53.576 54.000 -0.354 0.000 0.856 71 D CB 2.765 43.490 40.800 -0.125 0.000 1.552 71 D HN 0.249 nan 8.370 nan 0.000 0.480 72 F N 0.116 120.151 119.950 0.143 0.000 2.577 72 F HA 0.262 4.788 4.527 -0.000 0.000 0.276 72 F C 1.724 177.657 175.800 0.222 0.000 1.032 72 F CA -0.169 57.934 58.000 0.172 0.000 1.297 72 F CB -0.047 39.032 39.000 0.132 0.000 1.061 72 F HN 0.339 nan 8.300 nan 0.000 0.680 73 G N -0.637 108.402 108.800 0.399 0.000 2.547 73 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 73 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 73 G C -1.460 173.470 174.900 0.050 0.000 1.211 73 G CA -0.267 44.865 45.100 0.054 0.000 0.950 73 G HN 0.211 nan 8.290 nan 0.000 0.504 74 Y N -2.196 118.047 120.300 -0.095 0.000 2.598 74 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 74 Y C -0.010 175.840 175.900 -0.083 0.000 1.038 74 Y CA -1.552 56.513 58.100 -0.058 0.000 1.100 74 Y CB 1.095 39.537 38.460 -0.029 0.000 1.281 74 Y HN 0.473 nan 8.280 nan 0.000 0.488 75 E N 1.340 121.598 120.200 0.096 0.000 2.265 75 E HA 0.321 4.671 4.350 -0.000 0.000 0.272 75 E C -0.022 176.623 176.600 0.075 0.000 1.067 75 E CA 0.247 56.665 56.400 0.031 0.000 0.900 75 E CB 0.752 30.489 29.700 0.062 0.000 1.017 75 E HN 0.917 nan 8.360 nan 0.000 0.431 76 G N 3.155 111.913 108.800 -0.070 0.000 3.134 76 G HA2 0.075 4.035 3.960 -0.000 0.000 0.158 76 G HA3 0.075 4.035 3.960 -0.000 0.000 0.158 76 G C -0.318 174.582 174.900 0.001 0.000 1.334 76 G CA -0.501 44.582 45.100 -0.028 0.000 1.001 76 G HN 0.393 nan 8.290 nan 0.000 0.600 77 D N 1.962 122.349 120.400 -0.021 0.000 2.423 77 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 77 D C -1.876 174.421 176.300 -0.005 0.000 1.142 77 D CA -0.586 53.406 54.000 -0.015 0.000 0.884 77 D CB 0.890 41.671 40.800 -0.032 0.000 1.199 77 D HN -0.019 nan 8.370 nan 0.000 0.438 78 P HA 0.065 nan 4.420 nan 0.000 0.272 78 P C -0.817 176.490 177.300 0.012 0.000 1.223 78 P CA -0.069 63.013 63.100 -0.029 0.000 0.784 78 P CB 0.192 31.857 31.700 -0.058 0.000 0.923 79 Y N -1.318 118.946 120.300 -0.059 0.000 2.598 79 Y HA 0.794 5.344 4.550 -0.000 0.000 0.340 79 Y C -0.649 175.236 175.900 -0.024 0.000 1.038 79 Y CA -1.428 56.623 58.100 -0.080 0.000 1.100 79 Y CB 1.375 39.744 38.460 -0.151 0.000 1.281 79 Y HN 0.342 nan 8.280 nan 0.000 0.488 80 S N 2.325 118.121 115.700 0.160 0.000 2.720 80 S HA 0.532 5.002 4.470 -0.000 0.000 0.278 80 S C -1.473 173.248 174.600 0.201 0.000 1.172 80 S CA -0.606 57.649 58.200 0.091 0.000 1.019 80 S CB 0.119 63.335 63.200 0.027 0.000 1.049 80 S HN 0.682 nan 8.310 nan 0.000 0.483 81 I N 4.658 125.384 120.570 0.260 0.000 2.325 81 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 81 I C -0.216 176.065 176.117 0.274 0.000 1.019 81 I CA -0.670 60.758 61.300 0.214 0.000 1.302 81 I CB 1.517 39.566 38.000 0.082 0.000 1.401 81 I HN 0.299 nan 8.210 nan 0.000 0.485 82 V N 9.051 129.081 119.914 0.193 0.000 2.406 82 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 82 V C -2.061 174.159 176.094 0.210 0.000 1.043 82 V CA -1.718 60.683 62.300 0.170 0.000 0.915 82 V CB 0.818 32.698 31.823 0.096 0.000 0.988 82 V HN 0.586 nan 8.190 nan 0.000 0.466 83 P HA 0.145 nan 4.420 nan 0.000 0.262 83 P C -0.115 177.263 177.300 0.131 0.000 1.199 83 P CA 0.369 63.593 63.100 0.206 0.000 0.763 83 P CB 0.382 32.117 31.700 0.057 0.000 0.790 84 S N 1.517 117.302 115.700 0.141 0.000 2.665 84 S HA 0.421 4.891 4.470 -0.000 0.000 0.235 84 S C 0.269 174.918 174.600 0.081 0.000 1.084 84 S CA -0.460 57.796 58.200 0.093 0.000 1.151 84 S CB 0.346 63.598 63.200 0.086 0.000 1.151 84 S HN 0.570 nan 8.310 nan 0.000 0.461 85 A N 1.653 124.522 122.820 0.082 0.000 2.498 85 A HA 0.604 4.924 4.320 -0.000 0.000 0.239 85 A C 0.059 177.672 177.584 0.048 0.000 1.068 85 A CA 0.274 52.349 52.037 0.063 0.000 0.766 85 A CB 0.166 19.204 19.000 0.063 0.000 1.003 85 A HN 0.609 nan 8.150 nan 0.000 0.497 86 L N 0.712 121.958 121.223 0.038 0.000 2.235 86 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 86 L C 0.075 176.971 176.870 0.043 0.000 1.025 86 L CA -0.621 54.239 54.840 0.033 0.000 0.836 86 L CB 1.691 43.761 42.059 0.018 0.000 1.395 86 L HN 0.740 nan 8.230 nan 0.000 0.443 87 E N 0.561 120.785 120.200 0.040 0.000 2.185 87 E HA 0.509 4.859 4.350 -0.000 0.000 0.261 87 E C -0.995 175.629 176.600 0.040 0.000 0.879 87 E CA -0.618 55.813 56.400 0.051 0.000 0.756 87 E CB 2.125 31.854 29.700 0.048 0.000 1.152 87 E HN 0.606 nan 8.360 nan 0.000 0.416 88 A N 3.840 126.700 122.820 0.067 0.000 2.351 88 A HA 0.376 4.696 4.320 -0.000 0.000 0.257 88 A C -0.128 177.529 177.584 0.123 0.000 1.087 88 A CA -0.051 52.025 52.037 0.065 0.000 0.798 88 A CB 0.544 19.558 19.000 0.024 0.000 1.033 88 A HN 0.552 nan 8.150 nan 0.000 0.488 89 K N 1.521 121.978 120.400 0.095 0.000 2.535 89 K HA 0.539 4.859 4.320 -0.000 0.000 0.250 89 K C -2.004 174.672 176.600 0.126 0.000 0.948 89 K CA -0.482 55.862 56.287 0.095 0.000 0.796 89 K CB 1.890 34.402 32.500 0.020 0.000 1.216 89 K HN 0.394 nan 8.250 nan 0.000 0.432 90 V N 6.530 126.571 119.914 0.212 0.000 2.293 90 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 90 V C -2.080 174.143 176.094 0.215 0.000 1.021 90 V CA -1.790 60.639 62.300 0.216 0.000 0.815 90 V CB 0.848 32.847 31.823 0.294 0.000 1.025 90 V HN 0.763 nan 8.190 nan 0.000 0.448 91 P HA 0.156 nan 4.420 nan 0.000 0.271 91 P C 0.693 178.107 177.300 0.191 0.000 1.218 91 P CA -0.470 62.703 63.100 0.122 0.000 0.780 91 P CB 0.845 32.587 31.700 0.071 0.000 0.901 92 R N 2.706 123.348 120.500 0.235 0.000 2.159 92 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 92 R C 1.318 177.720 176.300 0.169 0.000 1.131 92 R CA 1.359 57.626 56.100 0.279 0.000 0.982 92 R CB -0.818 29.684 30.300 0.337 0.000 0.868 92 R HN 0.360 nan 8.270 nan 0.000 0.453 93 E N 1.596 121.869 120.200 0.123 0.000 2.204 93 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 93 E C 1.090 177.734 176.600 0.074 0.000 0.990 93 E CA 0.638 57.088 56.400 0.084 0.000 0.821 93 E CB -0.323 29.415 29.700 0.063 0.000 0.750 93 E HN 0.442 nan 8.360 nan 0.000 0.477 97 D N 0.602 121.013 120.400 0.018 0.000 2.375 97 D HA 0.397 5.037 4.640 -0.000 0.000 0.259 97 D C 0.125 176.441 176.300 0.028 0.000 1.235 97 D CA 0.173 54.180 54.000 0.011 0.000 0.924 97 D CB 1.811 42.606 40.800 -0.008 0.000 1.143 97 D HN 0.333 nan 8.370 nan 0.000 0.529 98 A N 2.265 125.120 122.820 0.059 0.000 2.209 98 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 98 A C 1.992 179.618 177.584 0.071 0.000 1.158 98 A CA 1.222 53.342 52.037 0.138 0.000 0.742 98 A CB -0.309 18.787 19.000 0.161 0.000 0.790 98 A HN 0.511 nan 8.150 nan 0.000 0.472 99 S N -0.829 114.852 115.700 -0.032 0.000 2.453 99 S HA -0.024 4.446 4.470 -0.000 0.000 0.231 99 S C 0.842 175.476 174.600 0.057 0.000 1.005 99 S CA 0.281 58.435 58.200 -0.077 0.000 0.949 99 S CB -0.139 63.010 63.200 -0.084 0.000 0.774 99 S HN 0.501 nan 8.310 nan 0.000 0.510 100 Q N 1.260 121.070 119.800 0.017 0.000 2.226 100 Q HA 0.502 4.842 4.340 -0.000 0.000 0.256 100 Q C -0.375 175.380 176.000 -0.410 0.000 0.962 100 Q CA -0.717 55.028 55.803 -0.097 0.000 0.887 100 Q CB 1.647 30.322 28.738 -0.105 0.000 1.282 100 Q HN 0.156 nan 8.270 nan 0.000 0.449 101 V N 3.222 122.749 119.914 -0.645 0.000 2.673 101 V HA 0.035 4.154 4.120 -0.000 0.000 0.303 101 V C -1.872 173.805 176.094 -0.696 0.000 1.046 101 V CA -0.776 60.844 62.300 -1.133 0.000 1.126 101 V CB -0.151 31.284 31.823 -0.646 0.000 0.934 101 V HN 0.638 nan 8.190 nan 0.000 0.487 102 P HA 0.204 nan 4.420 nan 0.000 0.269 102 P C 0.366 177.575 177.300 -0.152 0.000 1.215 102 P CA 0.119 63.050 63.100 -0.280 0.000 0.780 102 P CB 0.390 32.035 31.700 -0.092 0.000 0.898 103 G N 0.929 109.667 108.800 -0.103 0.000 2.667 103 G HA2 0.060 4.020 3.960 -0.000 0.000 0.250 103 G HA3 0.060 4.020 3.960 -0.000 0.000 0.250 103 G C 0.904 175.761 174.900 -0.071 0.000 1.212 103 G CA -0.376 44.678 45.100 -0.078 0.000 0.874 103 G HN 0.348 nan 8.290 nan 0.000 0.561 104 I N 1.054 121.580 120.570 -0.074 0.000 2.361 104 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 104 I C 2.627 178.654 176.117 -0.149 0.000 1.133 104 I CA 1.231 62.470 61.300 -0.103 0.000 1.413 104 I CB -0.366 37.584 38.000 -0.083 0.000 1.073 104 I HN 0.720 nan 8.210 nan 0.000 0.424 105 D N 0.340 120.673 120.400 -0.112 0.000 2.117 105 D HA -0.199 4.441 4.640 -0.000 0.000 0.198 105 D C 2.141 178.371 176.300 -0.117 0.000 0.982 105 D CA 1.357 55.289 54.000 -0.113 0.000 0.828 105 D CB -0.750 40.010 40.800 -0.066 0.000 0.967 105 D HN 0.322 nan 8.370 nan 0.000 0.464 106 L N 0.614 121.783 121.223 -0.090 0.000 2.027 106 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 106 L C 2.910 179.697 176.870 -0.138 0.000 1.074 106 L CA 1.418 56.215 54.840 -0.071 0.000 0.745 106 L CB -0.875 41.171 42.059 -0.022 0.000 0.898 106 L HN 0.187 nan 8.230 nan 0.000 0.433 107 G N -0.188 108.493 108.800 -0.198 0.000 2.446 107 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 107 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 107 G C 1.752 176.350 174.900 -0.503 0.000 1.168 107 G CA 0.941 45.741 45.100 -0.501 0.000 0.771 107 G HN 0.477 nan 8.290 nan 0.000 0.551 108 A N 0.644 123.234 122.820 -0.383 0.000 1.902 108 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 108 A C 2.453 179.902 177.584 -0.226 0.000 1.181 108 A CA 1.739 53.523 52.037 -0.422 0.000 0.623 108 A CB -0.393 18.149 19.000 -0.762 0.000 0.818 108 A HN 0.376 nan 8.150 nan 0.000 0.443 109 R N 0.162 120.564 120.500 -0.164 0.000 2.081 109 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 109 R C 2.699 178.961 176.300 -0.064 0.000 1.131 109 R CA 1.738 57.798 56.100 -0.067 0.000 0.960 109 R CB -0.428 29.844 30.300 -0.047 0.000 0.856 109 R HN 0.733 nan 8.270 nan 0.000 0.436 110 S N 0.293 115.924 115.700 -0.114 0.000 2.368 110 S HA -0.109 4.360 4.470 -0.000 0.000 0.225 110 S C 2.126 176.661 174.600 -0.107 0.000 1.030 110 S CA 1.401 59.544 58.200 -0.094 0.000 0.999 110 S CB -0.514 62.629 63.200 -0.096 0.000 0.844 110 S HN 0.080 nan 8.310 nan 0.000 0.459 111 V N 3.230 123.042 119.914 -0.170 0.000 2.358 111 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 111 V C 2.510 178.530 176.094 -0.123 0.000 1.047 111 V CA 1.931 64.146 62.300 -0.141 0.000 1.035 111 V CB -1.110 30.623 31.823 -0.150 0.000 0.658 111 V HN 0.492 nan 8.190 nan 0.000 0.452 112 N N 0.170 118.830 118.700 -0.067 0.000 2.205 112 N HA -0.153 4.586 4.740 -0.000 0.000 0.186 112 N C 1.881 177.343 175.510 -0.081 0.000 1.015 112 N CA 1.888 54.900 53.050 -0.064 0.000 0.862 112 N CB -0.610 37.971 38.487 0.157 0.000 0.986 112 N HN 0.455 nan 8.380 nan 0.000 0.429 113 T N 0.824 115.355 114.554 -0.038 0.000 2.720 113 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 113 T C 2.149 176.822 174.700 -0.045 0.000 1.037 113 T CA 1.622 63.712 62.100 -0.018 0.000 1.144 113 T CB -0.313 68.551 68.868 -0.006 0.000 0.864 113 T HN 0.282 nan 8.240 nan 0.000 0.444 114 V N -0.008 119.860 119.914 -0.075 0.000 2.488 114 V HA 0.077 4.197 4.120 -0.000 0.000 0.246 114 V C 2.281 178.302 176.094 -0.122 0.000 1.046 114 V CA 1.161 63.419 62.300 -0.070 0.000 1.053 114 V CB -1.106 30.687 31.823 -0.049 0.000 0.679 114 V HN 0.413 nan 8.190 nan 0.000 0.458 115 L N -0.334 120.736 121.223 -0.256 0.000 2.131 115 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 115 L C 3.044 179.727 176.870 -0.313 0.000 1.092 115 L CA 1.673 56.260 54.840 -0.422 0.000 0.759 115 L CB -0.683 40.815 42.059 -0.935 0.000 0.903 115 L HN 0.287 nan 8.230 nan 0.000 0.435 116 R N 0.799 121.188 120.500 -0.186 0.000 2.073 116 R HA -0.021 4.319 4.340 -0.000 0.000 0.229 116 R C 1.260 177.600 176.300 0.066 0.000 1.120 116 R CA 0.664 56.810 56.100 0.077 0.000 0.967 116 R CB -0.248 30.142 30.300 0.150 0.000 0.862 116 R HN 0.215 nan 8.270 nan 0.000 0.436 120 L N 1.050 122.363 121.223 0.149 0.000 2.109 120 L HA 0.275 4.615 4.340 -0.000 0.000 0.207 120 L C 2.560 179.500 176.870 0.117 0.000 1.086 120 L CA 2.513 57.433 54.840 0.134 0.000 0.760 120 L CB -0.526 41.595 42.059 0.103 0.000 0.910 120 L HN 0.530 nan 8.230 nan 0.000 0.437 121 A N -1.375 121.503 122.820 0.097 0.000 1.902 121 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 121 A C 2.403 180.048 177.584 0.101 0.000 1.181 121 A CA 1.814 53.895 52.037 0.072 0.000 0.623 121 A CB -1.073 17.961 19.000 0.056 0.000 0.818 121 A HN 0.686 nan 8.150 nan 0.000 0.443 122 H N -0.406 118.687 119.070 0.039 0.000 2.321 122 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 122 H C 2.111 177.445 175.328 0.010 0.000 1.087 122 H CA 2.150 58.210 56.048 0.020 0.000 1.319 122 H CB -0.079 29.713 29.762 0.051 0.000 1.379 122 H HN 0.539 nan 8.280 nan 0.000 0.501 123 E N 0.045 120.317 120.200 0.120 0.000 2.049 123 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 123 E C 2.475 178.971 176.600 -0.173 0.000 1.007 123 E CA 1.690 58.133 56.400 0.073 0.000 0.809 123 E CB -0.615 29.203 29.700 0.197 0.000 0.749 123 E HN 0.531 nan 8.360 nan 0.000 0.450 124 H N -0.202 118.751 119.070 -0.195 0.000 2.353 124 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 124 H C 1.776 176.912 175.328 -0.321 0.000 1.090 124 H CA 1.712 57.601 56.048 -0.266 0.000 1.327 124 H CB 0.283 29.955 29.762 -0.150 0.000 1.383 124 H HN 0.160 nan 8.280 nan 0.000 0.508 125 E N 0.307 120.396 120.200 -0.184 0.000 2.072 125 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 125 E C 2.691 178.999 176.600 -0.487 0.000 0.985 125 E CA 0.686 56.919 56.400 -0.279 0.000 0.801 125 E CB -0.602 28.969 29.700 -0.214 0.000 0.750 125 E HN 0.455 nan 8.360 nan 0.000 0.452 126 C N 0.586 119.526 119.300 -0.600 0.000 2.413 126 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 126 C C 2.804 177.510 174.990 -0.473 0.000 1.236 126 C CA 0.989 59.624 59.018 -0.638 0.000 1.735 126 C CB -1.100 26.453 27.740 -0.312 0.000 2.031 126 C HN 0.492 nan 8.230 nan 0.000 0.474 127 A N -0.272 122.036 122.820 -0.853 0.000 1.902 127 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 127 A C 2.147 179.413 177.584 -0.530 0.000 1.181 127 A CA 1.541 52.933 52.037 -1.076 0.000 0.623 127 A CB -0.531 17.592 19.000 -1.462 0.000 0.818 127 A HN 0.645 nan 8.150 nan 0.000 0.443 128 Q N -0.443 119.054 119.800 -0.505 0.000 2.226 128 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 128 Q C 2.011 177.912 176.000 -0.166 0.000 0.975 128 Q CA 1.230 56.839 55.803 -0.322 0.000 0.866 128 Q CB -0.320 28.237 28.738 -0.302 0.000 0.915 128 Q HN 0.806 nan 8.270 nan 0.000 0.440 129 I N -0.266 120.212 120.570 -0.154 0.000 2.364 129 I HA -0.107 4.063 4.170 -0.000 0.000 0.241 129 I C 2.217 178.454 176.117 0.200 0.000 1.082 129 I CA 0.754 62.047 61.300 -0.013 0.000 1.401 129 I CB -0.379 37.570 38.000 -0.086 0.000 1.126 129 I HN -0.001 nan 8.210 nan 0.000 0.429 130 A N 0.781 123.795 122.820 0.323 0.000 2.019 130 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 130 A C 2.005 179.830 177.584 0.402 0.000 1.164 130 A CA 1.266 53.565 52.037 0.437 0.000 0.644 130 A CB -0.630 18.438 19.000 0.113 0.000 0.805 130 A HN 0.440 nan 8.150 nan 0.000 0.449 131 L N -0.189 121.168 121.223 0.223 0.000 2.741 131 L HA 0.152 4.492 4.340 -0.000 0.000 0.237 131 L C -0.138 176.842 176.870 0.183 0.000 1.178 131 L CA -0.278 54.681 54.840 0.199 0.000 0.973 131 L CB -0.061 42.047 42.059 0.081 0.000 1.255 131 L HN 0.164 nan 8.230 nan 0.000 0.498 132 D N 2.028 122.570 120.400 0.238 0.000 2.365 132 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 132 D C -1.397 175.068 176.300 0.275 0.000 1.190 132 D CA -2.145 51.956 54.000 0.168 0.000 0.867 132 D CB 1.636 42.490 40.800 0.091 0.000 1.050 132 D HN -0.061 nan 8.370 nan 0.000 0.491 133 P HA -0.091 nan 4.420 nan 0.000 0.222 133 P C 0.975 178.405 177.300 0.216 0.000 1.147 133 P CA 0.496 63.738 63.100 0.236 0.000 0.790 133 P CB 0.189 31.950 31.700 0.102 0.000 0.780 134 A N 0.627 123.523 122.820 0.127 0.000 2.125 134 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 134 A C 2.067 179.676 177.584 0.041 0.000 1.156 134 A CA 1.220 53.299 52.037 0.070 0.000 0.671 134 A CB -0.770 18.253 19.000 0.037 0.000 0.794 134 A HN 0.113 nan 8.150 nan 0.000 0.459 135 K N -1.259 119.153 120.400 0.020 0.000 2.365 135 K HA 0.075 4.395 4.320 -0.000 0.000 0.197 135 K C -0.607 175.828 176.600 -0.276 0.000 1.042 135 K CA 0.321 56.510 56.287 -0.165 0.000 0.987 135 K CB -0.017 32.293 32.500 -0.317 0.000 0.779 135 K HN 0.596 nan 8.250 nan 0.000 0.484 136 Y N 1.896 122.234 120.300 0.064 0.000 2.420 136 Y HA 0.111 4.661 4.550 -0.000 0.000 0.334 136 Y C 0.746 176.662 175.900 0.025 0.000 1.094 136 Y CA -1.807 56.324 58.100 0.051 0.000 1.126 136 Y CB 0.715 39.205 38.460 0.049 0.000 1.217 136 Y HN 0.066 nan 8.280 nan 0.000 0.462 137 N N 0.763 119.563 118.700 0.166 0.000 2.424 137 N HA 0.174 4.914 4.740 -0.000 0.000 0.257 137 N C 0.837 176.421 175.510 0.124 0.000 1.250 137 N CA 0.163 53.284 53.050 0.118 0.000 0.946 137 N CB 0.652 39.191 38.487 0.087 0.000 1.175 137 N HN 0.751 nan 8.380 nan 0.000 0.477 138 A N 0.390 123.259 122.820 0.081 0.000 1.917 138 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 138 A C 1.328 178.929 177.584 0.029 0.000 1.182 138 A CA 1.932 53.996 52.037 0.045 0.000 0.633 138 A CB -0.807 18.217 19.000 0.039 0.000 0.819 138 A HN 0.769 nan 8.150 nan 0.000 0.448 139 D N -1.221 119.232 120.400 0.089 0.000 2.348 139 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 139 D C 0.786 177.063 176.300 -0.039 0.000 0.970 139 D CA 0.732 54.778 54.000 0.075 0.000 0.889 139 D CB -0.250 40.637 40.800 0.144 0.000 0.912 139 D HN 0.672 nan 8.370 nan 0.000 0.524 140 H N -0.147 118.824 119.070 -0.164 0.000 2.475 140 H HA 0.204 4.760 4.556 -0.000 0.000 0.276 140 H C -0.095 174.673 175.328 -0.933 0.000 1.126 140 H CA -0.065 55.730 56.048 -0.423 0.000 1.023 140 H CB 0.570 30.336 29.762 0.006 0.000 1.669 140 H HN 0.168 nan 8.280 nan 0.000 0.573 141 K N -0.209 119.743 120.400 -0.747 0.000 2.568 141 K HA 0.536 4.856 4.320 -0.000 0.000 0.273 141 K C -1.190 175.187 176.600 -0.372 0.000 0.951 141 K CA -0.956 54.935 56.287 -0.661 0.000 0.854 141 K CB 2.429 34.734 32.500 -0.325 0.000 1.424 141 K HN -0.031 nan 8.250 nan 0.000 0.427 142 V N -2.225 117.543 119.914 -0.243 0.000 3.114 142 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 142 V C -1.362 174.691 176.094 -0.069 0.000 1.168 142 V CA -0.921 61.328 62.300 -0.086 0.000 1.015 142 V CB 2.014 33.842 31.823 0.008 0.000 1.050 142 V HN 0.910 nan 8.190 nan 0.000 0.433 143 K N 2.501 122.879 120.400 -0.036 0.000 2.535 143 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 143 K C -1.323 175.269 176.600 -0.013 0.000 0.953 143 K CA -0.695 55.573 56.287 -0.031 0.000 0.863 143 K CB 1.511 33.999 32.500 -0.020 0.000 1.111 143 K HN 0.849 nan 8.250 nan 0.000 0.431 144 L N 4.279 125.490 121.223 -0.020 0.000 2.331 144 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 144 L C -0.375 176.504 176.870 0.015 0.000 1.106 144 L CA -0.852 53.993 54.840 0.008 0.000 0.824 144 L CB 1.223 43.285 42.059 0.004 0.000 1.142 144 L HN 0.291 nan 8.230 nan 0.000 0.443 145 V N 2.444 122.377 119.914 0.032 0.000 2.656 145 V HA 0.697 4.817 4.120 -0.000 0.000 0.307 145 V C 0.782 176.901 176.094 0.042 0.000 1.051 145 V CA 0.166 62.484 62.300 0.030 0.000 0.893 145 V CB 1.239 33.076 31.823 0.024 0.000 0.999 145 V HN 1.062 nan 8.190 nan 0.000 0.426 146 G N 4.211 113.035 108.800 0.039 0.000 2.651 146 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.315 146 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.315 146 G C 1.220 176.157 174.900 0.061 0.000 1.258 146 G CA 1.104 46.230 45.100 0.043 0.000 1.002 146 G HN 1.700 nan 8.290 nan 0.000 0.551 147 S N 0.763 116.499 115.700 0.059 0.000 2.603 147 S HA 0.427 4.897 4.470 -0.000 0.000 0.229 147 S C 2.220 176.882 174.600 0.104 0.000 0.972 147 S CA 1.208 59.451 58.200 0.072 0.000 0.935 147 S CB 0.003 63.234 63.200 0.053 0.000 0.769 147 S HN 1.921 nan 8.310 nan 0.000 0.536 148 A N 1.380 124.265 122.820 0.108 0.000 2.123 148 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 148 A C 1.249 178.967 177.584 0.224 0.000 1.152 148 A CA -0.282 51.842 52.037 0.145 0.000 0.728 148 A CB -0.201 18.863 19.000 0.108 0.000 0.814 148 A HN 0.534 nan 8.150 nan 0.000 0.464 149 R N -0.972 119.639 120.500 0.185 0.000 2.643 149 R HA -0.003 4.337 4.340 -0.000 0.000 0.270 149 R C 0.067 176.597 176.300 0.383 0.000 1.061 149 R CA -0.398 55.829 56.100 0.212 0.000 1.107 149 R CB 0.193 30.564 30.300 0.118 0.000 0.999 149 R HN 0.541 nan 8.270 nan 0.000 0.460 150 W N 0.933 122.297 121.300 0.106 0.000 2.611 150 W HA -0.078 4.582 4.660 -0.000 0.000 0.251 150 W C 2.008 178.665 176.519 0.230 0.000 1.265 150 W CA 1.036 58.485 57.345 0.173 0.000 1.295 150 W CB -0.751 28.782 29.460 0.122 0.000 1.129 150 W HN 0.661 nan 8.180 nan 0.000 0.630 151 T N -3.894 110.868 114.554 0.346 0.000 3.055 151 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 151 T C 1.092 175.872 174.700 0.132 0.000 1.111 151 T CA 0.506 62.733 62.100 0.212 0.000 1.118 151 T CB -0.020 68.928 68.868 0.134 0.000 0.909 151 T HN -0.073 nan 8.240 nan 0.000 0.501 152 S N 2.544 118.331 115.700 0.145 0.000 2.525 152 S HA 0.358 4.828 4.470 -0.000 0.000 0.278 152 S C -1.553 173.030 174.600 -0.027 0.000 1.234 152 S CA -1.816 56.422 58.200 0.063 0.000 1.058 152 S CB 1.444 64.694 63.200 0.082 0.000 0.983 152 S HN 0.070 nan 8.310 nan 0.000 0.495 153 P HA 0.012 nan 4.420 nan 0.000 0.226 153 P C 0.195 177.391 177.300 -0.175 0.000 1.153 153 P CA 0.755 63.673 63.100 -0.303 0.000 0.777 153 P CB 0.104 31.701 31.700 -0.171 0.000 0.794 154 D N -0.136 120.246 120.400 -0.030 0.000 2.355 154 D HA -0.007 4.632 4.640 -0.000 0.000 0.218 154 D C 1.191 177.552 176.300 0.102 0.000 1.004 154 D CA 0.436 54.454 54.000 0.031 0.000 0.880 154 D CB 0.102 40.919 40.800 0.030 0.000 0.911 154 D HN 0.291 nan 8.370 nan 0.000 0.528 155 S N 0.262 116.077 115.700 0.192 0.000 2.617 155 S HA 0.185 4.655 4.470 -0.000 0.000 0.259 155 S C 0.046 174.759 174.600 0.187 0.000 1.301 155 S CA -0.533 57.810 58.200 0.238 0.000 0.984 155 S CB 1.864 65.262 63.200 0.329 0.000 0.954 155 S HN -0.099 nan 8.310 nan 0.000 0.572 156 D N 0.136 120.537 120.400 0.002 0.000 2.517 156 D HA 0.408 5.048 4.640 -0.000 0.000 0.263 156 D C -2.197 173.903 176.300 -0.334 0.000 1.233 156 D CA -2.116 51.794 54.000 -0.150 0.000 0.849 156 D CB 1.123 41.892 40.800 -0.051 0.000 1.261 156 D HN 0.120 nan 8.370 nan 0.000 0.516 157 P HA -0.139 nan 4.420 nan 0.000 0.216 157 P C 1.331 178.250 177.300 -0.636 0.000 1.154 157 P CA 1.373 63.744 63.100 -1.214 0.000 0.865 157 P CB 0.364 30.963 31.700 -1.834 0.000 0.789 158 T N -0.533 113.818 114.554 -0.337 0.000 2.746 158 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 158 T C 1.779 176.341 174.700 -0.231 0.000 1.039 158 T CA 1.658 63.660 62.100 -0.162 0.000 1.142 158 T CB -0.482 68.445 68.868 0.098 0.000 0.866 158 T HN 0.090 nan 8.240 nan 0.000 0.444 159 K N 1.597 121.894 120.400 -0.171 0.000 2.026 159 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 159 K C 1.823 178.329 176.600 -0.155 0.000 1.048 159 K CA 1.538 57.747 56.287 -0.131 0.000 0.929 159 K CB -0.565 31.889 32.500 -0.078 0.000 0.713 159 K HN 0.170 nan 8.250 nan 0.000 0.439 160 D N -0.222 120.101 120.400 -0.128 0.000 2.097 160 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 160 D C 1.943 178.101 176.300 -0.236 0.000 0.989 160 D CA 1.381 55.339 54.000 -0.070 0.000 0.827 160 D CB -0.253 40.657 40.800 0.183 0.000 0.966 160 D HN 0.063 nan 8.370 nan 0.000 0.456 161 V N 1.609 121.299 119.914 -0.374 0.000 2.427 161 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 161 V C 2.369 178.178 176.094 -0.475 0.000 1.051 161 V CA 1.397 63.360 62.300 -0.561 0.000 1.048 161 V CB -0.275 30.908 31.823 -1.066 0.000 0.666 161 V HN 0.117 nan 8.190 nan 0.000 0.456 162 E N 0.052 120.031 120.200 -0.367 0.000 2.106 162 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 162 E C 2.331 178.761 176.600 -0.282 0.000 0.984 162 E CA 1.716 57.957 56.400 -0.265 0.000 0.806 162 E CB -0.580 29.017 29.700 -0.172 0.000 0.750 162 E HN 0.577 nan 8.360 nan 0.000 0.458 163 T N 1.418 115.795 114.554 -0.294 0.000 2.746 163 T HA -0.128 4.221 4.350 -0.000 0.000 0.267 163 T C 1.962 176.333 174.700 -0.549 0.000 1.039 163 T CA 1.505 63.424 62.100 -0.301 0.000 1.142 163 T CB -0.203 68.541 68.868 -0.207 0.000 0.866 163 T HN 0.274 nan 8.240 nan 0.000 0.444 164 A N 1.773 124.070 122.820 -0.872 0.000 1.877 164 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 164 A C 2.269 179.385 177.584 -0.779 0.000 1.186 164 A CA 1.645 52.788 52.037 -1.490 0.000 0.620 164 A CB -0.444 17.776 19.000 -1.300 0.000 0.822 164 A HN 0.462 nan 8.150 nan 0.000 0.443 165 K N -0.303 119.796 120.400 -0.502 0.000 2.057 165 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 165 K C 2.015 178.469 176.600 -0.245 0.000 1.049 165 K CA 1.673 57.772 56.287 -0.314 0.000 0.931 165 K CB -0.198 32.162 32.500 -0.234 0.000 0.714 165 K HN 0.625 nan 8.250 nan 0.000 0.440 166 E N 0.520 120.577 120.200 -0.239 0.000 2.077 166 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 166 E C 2.114 178.618 176.600 -0.161 0.000 0.989 166 E CA 0.986 57.285 56.400 -0.168 0.000 0.800 166 E CB -0.139 29.476 29.700 -0.142 0.000 0.746 166 E HN 0.331 nan 8.360 nan 0.000 0.452 167 A N 1.380 124.066 122.820 -0.224 0.000 1.873 167 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 167 A C 2.207 179.687 177.584 -0.173 0.000 1.193 167 A CA 1.447 53.344 52.037 -0.234 0.000 0.629 167 A CB -0.727 18.089 19.000 -0.306 0.000 0.826 167 A HN 0.139 nan 8.150 nan 0.000 0.447 168 I N -0.396 120.082 120.570 -0.153 0.000 2.142 168 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 168 I C 3.015 179.090 176.117 -0.069 0.000 1.078 168 I CA 1.159 62.444 61.300 -0.025 0.000 1.343 168 I CB -0.401 37.552 38.000 -0.079 0.000 1.046 168 I HN 0.354 nan 8.210 nan 0.000 0.405 169 A N 0.406 123.165 122.820 -0.103 0.000 1.908 169 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 169 A C 1.917 179.458 177.584 -0.073 0.000 1.181 169 A CA 2.322 54.301 52.037 -0.096 0.000 0.627 169 A CB -0.681 18.264 19.000 -0.092 0.000 0.818 169 A HN 0.380 nan 8.150 nan 0.000 0.445 170 D N -0.476 119.892 120.400 -0.054 0.000 2.178 170 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 170 D C 2.197 178.498 176.300 0.001 0.000 0.974 170 D CA 1.389 55.375 54.000 -0.025 0.000 0.841 170 D CB -0.191 40.598 40.800 -0.018 0.000 0.953 170 D HN 0.389 nan 8.370 nan 0.000 0.478 171 S N -0.011 115.700 115.700 0.017 0.000 2.395 171 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 171 S C 1.936 176.512 174.600 -0.040 0.000 1.027 171 S CA 0.515 58.741 58.200 0.044 0.000 0.965 171 S CB 0.207 63.496 63.200 0.147 0.000 0.812 171 S HN 0.492 nan 8.310 nan 0.000 0.482 172 I N -2.485 117.998 120.570 -0.145 0.000 4.240 172 I HA 0.500 4.670 4.170 -0.000 0.000 0.331 172 I C 0.714 176.751 176.117 -0.133 0.000 1.381 172 I CA -0.032 61.116 61.300 -0.253 0.000 1.136 172 I CB -0.020 37.500 38.000 -0.801 0.000 1.137 172 I HN 0.247 nan 8.210 nan 0.000 0.411 176 P HA 0.090 nan 4.420 nan 0.000 0.269 176 P C 0.194 177.506 177.300 0.021 0.000 1.209 176 P CA 0.048 63.152 63.100 0.008 0.000 0.776 176 P CB 0.605 32.220 31.700 -0.142 0.000 0.876 177 N N 0.868 119.581 118.700 0.023 0.000 2.170 177 N HA 0.070 4.810 4.740 -0.000 0.000 0.222 177 N C -0.007 175.489 175.510 -0.022 0.000 1.218 177 N CA -0.096 52.957 53.050 0.005 0.000 0.889 177 N CB 0.497 38.993 38.487 0.015 0.000 1.083 177 N HN 0.192 nan 8.380 nan 0.000 0.520 178 R N 0.509 120.986 120.500 -0.038 0.000 2.574 178 R HA 0.449 4.788 4.340 -0.000 0.000 0.288 178 R C -1.357 174.947 176.300 0.007 0.000 1.004 178 R CA -0.636 55.472 56.100 0.013 0.000 0.895 178 R CB 2.086 32.442 30.300 0.093 0.000 1.191 178 R HN 0.156 nan 8.270 nan 0.000 0.444 182 S N 1.467 117.183 115.700 0.028 0.000 2.576 182 S HA 0.221 4.691 4.470 -0.000 0.000 0.272 182 S C 1.112 175.756 174.600 0.074 0.000 1.352 182 S CA -0.247 57.993 58.200 0.065 0.000 1.021 182 S CB 1.611 64.876 63.200 0.108 0.000 0.887 182 S HN 0.827 nan 8.310 nan 0.000 0.542 183 R N 1.526 122.076 120.500 0.083 0.000 2.113 183 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 183 R C 2.113 178.474 176.300 0.102 0.000 1.142 183 R CA 2.198 58.349 56.100 0.085 0.000 0.953 183 R CB -0.407 29.945 30.300 0.087 0.000 0.860 183 R HN 0.790 nan 8.270 nan 0.000 0.438 184 K N -0.699 119.762 120.400 0.101 0.000 2.057 184 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 184 K C 2.045 178.724 176.600 0.133 0.000 1.049 184 K CA 1.375 57.726 56.287 0.106 0.000 0.931 184 K CB -0.097 32.453 32.500 0.083 0.000 0.714 184 K HN 0.252 nan 8.250 nan 0.000 0.440 185 A N 1.119 124.007 122.820 0.114 0.000 1.930 185 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 185 A C 2.036 179.804 177.584 0.307 0.000 1.175 185 A CA 0.964 53.100 52.037 0.166 0.000 0.627 185 A CB -0.427 18.561 19.000 -0.020 0.000 0.815 185 A HN 0.232 nan 8.150 nan 0.000 0.443 186 L N 0.025 121.382 121.223 0.223 0.000 2.046 186 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 186 L C 2.429 179.412 176.870 0.188 0.000 1.077 186 L CA 2.552 57.514 54.840 0.204 0.000 0.747 186 L CB -0.887 41.248 42.059 0.127 0.000 0.896 186 L HN 0.274 nan 8.230 nan 0.000 0.432 187 S N -0.125 115.686 115.700 0.185 0.000 2.370 187 S HA -0.211 4.259 4.470 -0.000 0.000 0.226 187 S C 2.088 176.876 174.600 0.313 0.000 1.033 187 S CA 1.252 59.584 58.200 0.220 0.000 1.011 187 S CB -0.638 62.690 63.200 0.212 0.000 0.852 187 S HN 0.708 nan 8.310 nan 0.000 0.457 188 A N 0.383 123.391 122.820 0.314 0.000 1.902 188 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 188 A C 2.404 180.203 177.584 0.360 0.000 1.181 188 A CA 1.553 53.810 52.037 0.367 0.000 0.623 188 A CB -1.259 17.985 19.000 0.406 0.000 0.818 188 A HN 0.630 nan 8.150 nan 0.000 0.443 189 C N -0.520 118.967 119.300 0.312 0.000 2.411 189 C HA -0.083 4.377 4.460 -0.000 0.000 0.279 189 C C 2.608 177.656 174.990 0.096 0.000 1.288 189 C CA 1.328 60.455 59.018 0.180 0.000 1.764 189 C CB -1.124 26.711 27.740 0.159 0.000 1.974 189 C HN 0.601 nan 8.230 nan 0.000 0.498 190 K N -0.775 119.664 120.400 0.065 0.000 2.283 190 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 190 K C 1.075 177.532 176.600 -0.239 0.000 1.048 190 K CA 1.309 57.529 56.287 -0.112 0.000 0.948 190 K CB -0.116 32.276 32.500 -0.180 0.000 0.742 190 K HN 0.616 nan 8.250 nan 0.000 0.458 191 Y N -0.988 119.358 120.300 0.077 0.000 2.458 191 Y HA 0.081 4.631 4.550 -0.000 0.000 0.256 191 Y C 0.648 176.579 175.900 0.053 0.000 1.159 191 Y CA -0.258 57.874 58.100 0.054 0.000 1.261 191 Y CB 0.252 38.740 38.460 0.047 0.000 1.119 191 Y HN 0.044 nan 8.280 nan 0.000 0.524 192 H N 2.447 121.582 119.070 0.108 0.000 2.767 192 H HA 0.063 4.619 4.556 -0.000 0.000 0.316 192 H C -1.844 173.489 175.328 0.009 0.000 1.059 192 H CA -1.747 54.332 56.048 0.053 0.000 1.461 192 H CB 1.706 31.470 29.762 0.003 0.000 1.475 192 H HN 0.067 nan 8.280 nan 0.000 0.531 193 P HA -0.149 nan 4.420 nan 0.000 0.216 193 P C 1.027 178.390 177.300 0.105 0.000 1.153 193 P CA 1.737 64.848 63.100 0.019 0.000 0.858 193 P CB 0.330 31.996 31.700 -0.056 0.000 0.789 194 K N -1.024 119.545 120.400 0.282 0.000 2.288 194 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 194 K C 1.877 178.502 176.600 0.043 0.000 1.048 194 K CA 0.884 57.263 56.287 0.153 0.000 0.956 194 K CB -0.326 32.261 32.500 0.145 0.000 0.746 194 K HN 0.224 nan 8.250 nan 0.000 0.461 195 L N 0.039 121.293 121.223 0.052 0.000 2.253 195 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 195 L C 2.151 178.986 176.870 -0.058 0.000 1.078 195 L CA 0.329 55.130 54.840 -0.064 0.000 0.805 195 L CB -0.222 41.770 42.059 -0.112 0.000 0.963 195 L HN 0.057 nan 8.230 nan 0.000 0.459 196 I N 0.395 120.956 120.570 -0.015 0.000 2.208 196 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 196 I C 2.417 178.509 176.117 -0.041 0.000 1.097 196 I CA 1.305 62.582 61.300 -0.037 0.000 1.363 196 I CB -0.271 37.716 38.000 -0.021 0.000 1.051 196 I HN 0.305 nan 8.210 nan 0.000 0.413 197 E N 0.343 120.528 120.200 -0.025 0.000 2.136 197 E HA -0.359 3.991 4.350 -0.000 0.000 0.208 197 E C 2.262 178.833 176.600 -0.048 0.000 1.035 197 E CA 1.810 58.192 56.400 -0.030 0.000 0.838 197 E CB -0.152 29.535 29.700 -0.022 0.000 0.748 197 E HN 0.265 nan 8.360 nan 0.000 0.459 198 R N 0.154 120.614 120.500 -0.067 0.000 2.092 198 R HA -0.083 4.256 4.340 -0.000 0.000 0.231 198 R C 2.217 178.468 176.300 -0.083 0.000 1.119 198 R CA 0.644 56.693 56.100 -0.085 0.000 0.970 198 R CB -0.411 29.813 30.300 -0.126 0.000 0.864 198 R HN 0.030 nan 8.270 nan 0.000 0.440 199 V N 1.060 120.924 119.914 -0.083 0.000 2.332 199 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 199 V C 2.651 178.709 176.094 -0.060 0.000 1.055 199 V CA 2.497 64.752 62.300 -0.076 0.000 1.038 199 V CB -0.893 30.884 31.823 -0.077 0.000 0.651 199 V HN 0.597 nan 8.190 nan 0.000 0.450 200 K N -1.178 119.191 120.400 -0.051 0.000 2.113 200 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 200 K C 1.718 178.295 176.600 -0.040 0.000 1.047 200 K CA 2.199 58.462 56.287 -0.041 0.000 0.928 200 K CB -1.490 30.990 32.500 -0.034 0.000 0.716 200 K HN 0.904 nan 8.250 nan 0.000 0.446 201 Y N 0.446 120.720 120.300 -0.044 0.000 2.839 201 Y HA 0.596 5.146 4.550 -0.000 0.000 0.361 201 Y C 0.941 176.812 175.900 -0.048 0.000 1.008 201 Y CA 0.495 58.569 58.100 -0.042 0.000 1.534 201 Y CB -0.785 37.651 38.460 -0.040 0.000 1.395 201 Y HN 0.885 nan 8.280 nan 0.000 0.534 208 T N 2.401 116.887 114.554 -0.115 0.000 2.916 208 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 208 T C 0.913 175.543 174.700 -0.117 0.000 1.055 208 T CA -0.412 61.630 62.100 -0.096 0.000 1.009 208 T CB 1.622 70.442 68.868 -0.080 0.000 1.118 208 T HN 1.212 nan 8.240 nan 0.000 0.497 209 I N 0.728 121.248 120.570 -0.085 0.000 2.315 209 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 209 I C 1.209 177.269 176.117 -0.096 0.000 1.125 209 I CA 1.209 62.463 61.300 -0.078 0.000 1.392 209 I CB -1.209 36.768 38.000 -0.038 0.000 1.065 209 I HN 0.720 nan 8.210 nan 0.000 0.424 213 K N 1.471 121.765 120.400 -0.176 0.000 2.032 213 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 213 K C 2.040 178.611 176.600 -0.048 0.000 1.048 213 K CA 1.982 58.240 56.287 -0.049 0.000 0.927 213 K CB -0.109 32.367 32.500 -0.039 0.000 0.712 213 K HN 0.381 nan 8.250 nan 0.000 0.441 214 A N 1.126 123.889 122.820 -0.096 0.000 1.898 214 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 214 A C 2.060 179.593 177.584 -0.085 0.000 1.181 214 A CA 1.059 53.050 52.037 -0.077 0.000 0.620 214 A CB -0.549 18.400 19.000 -0.086 0.000 0.819 214 A HN 0.240 nan 8.150 nan 0.000 0.442 215 L N -1.328 119.787 121.223 -0.180 0.000 1.989 215 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 215 L C 1.946 178.809 176.870 -0.012 0.000 1.071 215 L CA 1.861 56.581 54.840 -0.200 0.000 0.749 215 L CB -0.671 41.103 42.059 -0.474 0.000 0.890 215 L HN 0.610 nan 8.230 nan 0.000 0.431 216 W N 0.124 121.378 121.300 -0.076 0.000 3.139 216 W HA 0.214 4.874 4.660 -0.000 0.000 0.260 216 W C 0.635 177.111 176.519 -0.072 0.000 1.312 216 W CA 0.052 57.348 57.345 -0.082 0.000 1.606 216 W CB -0.953 28.458 29.460 -0.082 0.000 1.118 216 W HN 0.310 nan 8.180 nan 0.000 0.675 217 E N -0.053 120.224 120.200 0.129 0.000 2.252 217 E HA -0.174 4.176 4.350 -0.000 0.000 0.218 217 E C -0.288 176.345 176.600 0.055 0.000 1.253 217 E CA 0.429 56.865 56.400 0.059 0.000 0.705 217 E CB -1.794 27.926 29.700 0.032 0.000 1.172 217 E HN 0.053 nan 8.360 nan 0.000 0.369 218 V N -2.422 117.537 119.914 0.075 0.000 2.495 218 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 218 V C 1.270 177.386 176.094 0.037 0.000 1.031 218 V CA -0.296 62.035 62.300 0.051 0.000 0.871 218 V CB 2.024 33.890 31.823 0.072 0.000 0.988 218 V HN 0.286 nan 8.190 nan 0.000 0.432 219 E N 2.924 123.138 120.200 0.023 0.000 2.097 219 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 219 E C 0.662 177.268 176.600 0.011 0.000 1.000 219 E CA 1.932 58.342 56.400 0.016 0.000 0.804 219 E CB 0.328 30.038 29.700 0.016 0.000 0.740 219 E HN 0.902 nan 8.360 nan 0.000 0.454 220 E N -0.242 119.966 120.200 0.013 0.000 2.290 220 E HA 0.353 4.703 4.350 -0.000 0.000 0.274 220 E C -1.451 175.162 176.600 0.021 0.000 0.889 220 E CA -0.444 55.961 56.400 0.008 0.000 0.760 220 E CB 1.349 31.047 29.700 -0.003 0.000 1.206 220 E HN 0.083 nan 8.360 nan 0.000 0.419 221 I N 4.780 125.363 120.570 0.023 0.000 2.377 221 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 221 I C -0.223 175.894 176.117 0.001 0.000 0.987 221 I CA -1.079 60.244 61.300 0.039 0.000 1.185 221 I CB 1.588 39.631 38.000 0.071 0.000 1.341 221 I HN 0.332 nan 8.210 nan 0.000 0.455 222 V N 4.744 124.643 119.914 -0.024 0.000 2.628 222 V HA 0.653 4.773 4.120 -0.000 0.000 0.306 222 V C -0.449 175.576 176.094 -0.114 0.000 1.045 222 V CA -0.630 61.621 62.300 -0.082 0.000 0.905 222 V CB 1.826 33.570 31.823 -0.132 0.000 0.997 222 V HN 0.387 nan 8.190 nan 0.000 0.436 223 V N 3.253 123.096 119.914 -0.119 0.000 2.398 223 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 223 V C 1.002 176.976 176.094 -0.199 0.000 1.026 223 V CA 0.136 62.369 62.300 -0.112 0.000 0.868 223 V CB 1.433 33.234 31.823 -0.038 0.000 0.982 223 V HN 1.220 nan 8.190 nan 0.000 0.443 224 G N 2.135 110.772 108.800 -0.271 0.000 2.530 224 G HA2 0.408 4.368 3.960 -0.000 0.000 0.313 224 G HA3 0.408 4.368 3.960 -0.000 0.000 0.313 224 G C 0.791 175.717 174.900 0.044 0.000 0.971 224 G CA 0.438 45.327 45.100 -0.352 0.000 1.237 224 G HN 0.875 nan 8.290 nan 0.000 0.446 225 T N -0.327 114.278 114.554 0.086 0.000 3.000 225 T HA 0.434 4.784 4.350 -0.000 0.000 0.248 225 T C 1.443 176.230 174.700 0.145 0.000 1.034 225 T CA 0.540 62.701 62.100 0.102 0.000 1.060 225 T CB 0.222 69.120 68.868 0.051 0.000 0.983 225 T HN 0.689 nan 8.240 nan 0.000 0.482 226 A N 2.283 125.233 122.820 0.215 0.000 2.565 226 A HA 0.468 4.788 4.320 -0.000 0.000 0.237 226 A C 0.415 178.096 177.584 0.161 0.000 1.053 226 A CA -0.110 52.038 52.037 0.186 0.000 0.755 226 A CB 0.037 19.180 19.000 0.238 0.000 0.980 226 A HN 0.566 nan 8.150 nan 0.000 0.506 227 R N 0.516 121.081 120.500 0.108 0.000 2.892 227 R HA 0.767 5.107 4.340 -0.000 0.000 0.265 227 R C -1.319 175.093 176.300 0.187 0.000 1.025 227 R CA -0.806 55.372 56.100 0.131 0.000 0.982 227 R CB 2.122 32.467 30.300 0.075 0.000 1.185 227 R HN 0.558 nan 8.270 nan 0.000 0.484 228 V N 0.345 120.417 119.914 0.263 0.000 2.971 228 V HA 0.638 4.758 4.120 -0.000 0.000 0.309 228 V C -1.040 175.203 176.094 0.248 0.000 1.130 228 V CA -0.659 61.785 62.300 0.239 0.000 0.964 228 V CB 2.063 33.970 31.823 0.140 0.000 1.029 228 V HN 0.959 nan 8.190 nan 0.000 0.427 229 A N 3.878 126.767 122.820 0.115 0.000 2.450 229 A HA 0.740 5.060 4.320 -0.000 0.000 0.255 229 A C 0.382 177.901 177.584 -0.109 0.000 1.096 229 A CA 0.596 52.534 52.037 -0.164 0.000 0.778 229 A CB 0.108 18.979 19.000 -0.215 0.000 1.031 229 A HN 1.378 nan 8.150 nan 0.000 0.494 234 D N 0.374 120.710 120.400 -0.106 0.000 2.865 234 D HA 0.542 5.182 4.640 -0.000 0.000 0.347 234 D C -0.198 176.021 176.300 -0.135 0.000 1.498 234 D CA 0.765 54.702 54.000 -0.106 0.000 0.787 234 D CB -0.064 40.716 40.800 -0.034 0.000 1.190 234 D HN 1.228 nan 8.370 nan 0.000 0.445 235 S N -0.778 114.774 115.700 -0.247 0.000 2.557 235 S HA 0.825 5.295 4.470 -0.000 0.000 0.291 235 S C -0.999 173.401 174.600 -0.333 0.000 1.116 235 S CA -0.648 57.446 58.200 -0.178 0.000 0.992 235 S CB 1.476 64.623 63.200 -0.087 0.000 1.028 235 S HN 0.183 nan 8.310 nan 0.000 0.484 236 F N 1.144 121.107 119.950 0.022 0.000 2.480 236 F HA 0.781 5.308 4.527 -0.000 0.000 0.329 236 F C 0.894 176.713 175.800 0.031 0.000 1.091 236 F CA -0.234 57.783 58.000 0.027 0.000 0.972 236 F CB 2.338 41.357 39.000 0.033 0.000 1.150 236 F HN 0.950 nan 8.300 nan 0.000 0.467 237 G N 1.235 110.170 108.800 0.225 0.000 2.495 237 G HA2 0.421 4.381 3.960 -0.000 0.000 0.318 237 G HA3 0.421 4.381 3.960 -0.000 0.000 0.318 237 G C -1.530 173.457 174.900 0.145 0.000 1.257 237 G CA -0.756 44.432 45.100 0.146 0.000 0.962 237 G HN 0.418 nan 8.290 nan 0.000 0.483 238 D N 1.374 121.844 120.400 0.117 0.000 2.417 238 D HA 0.071 4.711 4.640 -0.000 0.000 0.250 238 D C 1.668 178.017 176.300 0.083 0.000 1.166 238 D CA -0.290 53.781 54.000 0.118 0.000 0.881 238 D CB 2.083 42.954 40.800 0.119 0.000 1.164 238 D HN 0.005 nan 8.370 nan 0.000 0.467 239 V N 1.942 121.900 119.914 0.073 0.000 2.427 239 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 239 V C 1.195 177.112 176.094 -0.296 0.000 1.051 239 V CA 1.212 63.443 62.300 -0.115 0.000 1.048 239 V CB -0.294 31.435 31.823 -0.157 0.000 0.666 239 V HN 0.664 nan 8.190 nan 0.000 0.456 240 W N -0.056 121.241 121.300 -0.004 0.000 3.330 240 W HA 0.543 5.203 4.660 -0.000 0.000 0.348 240 W C 1.469 177.980 176.519 -0.013 0.000 1.205 240 W CA 0.545 57.878 57.345 -0.019 0.000 1.841 240 W CB -0.501 28.953 29.460 -0.010 0.000 1.084 240 W HN 0.372 nan 8.180 nan 0.000 0.665 241 G N 2.403 111.279 108.800 0.127 0.000 2.578 241 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.275 241 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.275 241 G C -1.845 173.106 174.900 0.085 0.000 1.271 241 G CA 0.134 45.281 45.100 0.080 0.000 0.941 241 G HN 0.049 nan 8.290 nan 0.000 0.564 242 P HA 0.292 nan 4.420 nan 0.000 0.266 242 P C -0.633 176.644 177.300 -0.038 0.000 1.561 242 P CA 0.009 63.118 63.100 0.015 0.000 1.089 242 P CB 0.298 31.999 31.700 0.001 0.000 1.534 243 D N -0.191 120.208 120.400 -0.003 0.000 2.437 243 D HA 0.392 5.032 4.640 -0.000 0.000 0.259 243 D C 0.008 176.263 176.300 -0.075 0.000 1.118 243 D CA -0.616 53.355 54.000 -0.049 0.000 1.017 243 D CB 1.768 42.589 40.800 0.036 0.000 1.120 243 D HN -0.189 nan 8.370 nan 0.000 0.541 244 V N 0.376 120.213 119.914 -0.128 0.000 2.709 244 V HA 0.496 4.616 4.120 -0.000 0.000 0.308 244 V C -1.290 174.832 176.094 0.046 0.000 1.062 244 V CA -0.927 61.307 62.300 -0.110 0.000 0.901 244 V CB 2.430 34.024 31.823 -0.381 0.000 1.003 244 V HN 0.632 nan 8.190 nan 0.000 0.425 245 W N 5.225 126.453 121.300 -0.121 0.000 3.032 245 W HA 0.819 5.478 4.660 -0.000 0.000 0.335 245 W C -2.238 174.199 176.519 -0.136 0.000 1.154 245 W CA -0.570 56.705 57.345 -0.116 0.000 1.204 245 W CB 1.662 31.071 29.460 -0.085 0.000 1.416 245 W HN 0.442 nan 8.180 nan 0.000 0.521 246 L N 4.508 125.104 121.223 -1.046 0.000 2.371 246 L HA 1.022 5.362 4.340 -0.000 0.000 0.262 246 L C 0.257 176.050 176.870 -1.796 0.000 1.006 246 L CA -0.498 53.726 54.840 -1.027 0.000 0.818 246 L CB 2.363 44.068 42.059 -0.590 0.000 1.354 246 L HN 0.644 nan 8.230 nan 0.000 0.415 247 G N -0.087 107.990 108.800 -1.206 0.000 2.601 247 G HA2 0.348 4.308 3.960 -0.000 0.000 0.291 247 G HA3 0.348 4.308 3.960 -0.000 0.000 0.291 247 G C -2.439 172.326 174.900 -0.225 0.000 1.456 247 G CA -0.548 44.077 45.100 -0.793 0.000 0.804 247 G HN 0.324 nan 8.290 nan 0.000 0.499 248 Y N 1.462 121.683 120.300 -0.132 0.000 2.425 248 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 248 Y C -0.545 175.396 175.900 0.068 0.000 0.976 248 Y CA -0.581 57.501 58.100 -0.030 0.000 1.190 248 Y CB 1.105 39.540 38.460 -0.040 0.000 1.136 248 Y HN 0.294 nan 8.280 nan 0.000 0.517 249 V N 6.260 125.792 119.914 -0.636 0.000 2.409 249 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 249 V C 0.089 175.747 176.094 -0.727 0.000 1.020 249 V CA -0.972 61.038 62.300 -0.484 0.000 0.848 249 V CB 1.438 33.143 31.823 -0.197 0.000 0.990 249 V HN 0.849 nan 8.190 nan 0.000 0.430 250 S N 2.870 118.221 115.700 -0.581 0.000 2.563 250 S HA -0.033 4.436 4.470 -0.000 0.000 0.294 250 S C 0.892 175.408 174.600 -0.140 0.000 1.279 250 S CA -0.143 57.886 58.200 -0.286 0.000 1.069 250 S CB 0.150 63.354 63.200 0.006 0.000 0.828 250 S HN 0.761 nan 8.310 nan 0.000 0.497 251 D N 2.648 123.010 120.400 -0.064 0.000 2.349 251 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 251 D C 0.368 176.691 176.300 0.038 0.000 1.029 251 D CA 0.145 54.139 54.000 -0.009 0.000 0.879 251 D CB -0.318 40.489 40.800 0.011 0.000 0.906 251 D HN 0.507 nan 8.370 nan 0.000 0.528 252 N N 2.193 120.934 118.700 0.069 0.000 2.301 252 N HA -0.070 4.670 4.740 -0.000 0.000 0.267 252 N C -1.493 174.060 175.510 0.072 0.000 1.304 252 N CA -0.691 52.411 53.050 0.086 0.000 0.851 252 N CB 1.281 39.840 38.487 0.120 0.000 1.070 252 N HN 0.016 nan 8.380 nan 0.000 0.483 253 P HA 0.035 nan 4.420 nan 0.000 0.233 253 P C -0.744 176.587 177.300 0.052 0.000 1.167 253 P CA 0.867 63.996 63.100 0.049 0.000 0.770 253 P CB 0.393 32.115 31.700 0.038 0.000 0.837 254 D N 0.688 121.123 120.400 0.059 0.000 2.551 254 D HA 0.270 4.910 4.640 -0.000 0.000 0.294 254 D C -2.474 173.866 176.300 0.067 0.000 1.201 254 D CA -1.615 52.416 54.000 0.053 0.000 0.941 254 D CB 0.451 41.276 40.800 0.041 0.000 0.995 254 D HN 0.130 nan 8.370 nan 0.000 0.502 255 P HA 0.035 nan 4.420 nan 0.000 0.266 255 P C -0.270 177.049 177.300 0.032 0.000 1.195 255 P CA 0.057 63.248 63.100 0.152 0.000 0.768 255 P CB 0.774 32.618 31.700 0.241 0.000 0.838 256 S N 1.587 117.260 115.700 -0.045 0.000 2.561 256 S HA 0.247 4.717 4.470 -0.000 0.000 0.303 256 S C 0.977 175.195 174.600 -0.637 0.000 1.110 256 S CA -0.759 57.303 58.200 -0.230 0.000 1.034 256 S CB 0.748 63.900 63.200 -0.080 0.000 1.010 256 S HN 0.269 nan 8.310 nan 0.000 0.482 257 V N 2.881 122.335 119.914 -0.767 0.000 2.982 257 V HA -0.012 4.108 4.120 -0.000 0.000 0.265 257 V C 1.347 177.274 176.094 -0.279 0.000 1.122 257 V CA 1.793 63.553 62.300 -0.901 0.000 1.143 257 V CB -0.877 30.443 31.823 -0.837 0.000 0.726 257 V HN 0.884 nan 8.190 nan 0.000 0.507 258 E N 0.546 120.676 120.200 -0.117 0.000 2.442 258 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 258 E C 0.878 177.635 176.600 0.262 0.000 1.030 258 E CA 0.100 56.592 56.400 0.152 0.000 0.869 258 E CB 0.288 30.034 29.700 0.077 0.000 0.857 258 E HN 0.816 nan 8.360 nan 0.000 0.505 259 E N 2.258 122.503 120.200 0.075 0.000 2.167 259 E HA 0.139 4.489 4.350 -0.000 0.000 0.284 259 E C -2.528 173.697 176.600 -0.625 0.000 1.016 259 E CA -2.890 53.430 56.400 -0.133 0.000 0.817 259 E CB 0.862 30.586 29.700 0.040 0.000 1.080 259 E HN -0.233 nan 8.360 nan 0.000 0.397 260 P HA -0.072 nan 4.420 nan 0.000 0.258 260 P C -1.132 175.729 177.300 -0.732 0.000 1.172 260 P CA 0.532 62.403 63.100 -2.048 0.000 0.762 260 P CB 0.722 31.092 31.700 -2.217 0.000 0.764 261 S N 2.758 118.306 115.700 -0.253 0.000 2.611 261 S HA 0.264 4.734 4.470 -0.000 0.000 0.270 261 S C 0.153 174.936 174.600 0.305 0.000 1.131 261 S CA -0.639 57.671 58.200 0.184 0.000 0.826 261 S CB -0.129 62.996 63.200 -0.125 0.000 1.095 261 S HN 0.241 nan 8.310 nan 0.000 0.461 262 F N 2.767 122.796 119.950 0.131 0.000 2.126 262 F HA 0.371 4.898 4.527 -0.000 0.000 0.299 262 F C 0.952 176.759 175.800 0.011 0.000 1.096 262 F CA 2.236 60.315 58.000 0.132 0.000 1.255 262 F CB -0.308 38.776 39.000 0.140 0.000 0.997 262 F HN 0.843 nan 8.300 nan 0.000 0.479 263 G N -2.216 106.408 108.800 -0.293 0.000 2.523 263 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 263 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 263 G C -2.346 172.334 174.900 -0.367 0.000 1.450 263 G CA -0.708 44.183 45.100 -0.347 0.000 0.790 263 G HN 0.026 nan 8.290 nan 0.000 0.496 264 Y N -0.975 119.518 120.300 0.322 0.000 2.562 264 Y HA 0.571 5.120 4.550 -0.000 0.000 0.345 264 Y C 0.247 176.392 175.900 0.407 0.000 1.045 264 Y CA -0.734 57.582 58.100 0.360 0.000 1.028 264 Y CB 2.600 41.276 38.460 0.359 0.000 1.297 264 Y HN 0.466 nan 8.280 nan 0.000 0.463 265 T N 2.742 117.610 114.554 0.524 0.000 2.739 265 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 265 T C -0.896 174.011 174.700 0.345 0.000 0.929 265 T CA -0.333 61.991 62.100 0.374 0.000 1.014 265 T CB -0.567 68.538 68.868 0.395 0.000 0.914 265 T HN 0.199 nan 8.240 nan 0.000 0.509 266 Y N 3.317 123.604 120.300 -0.021 0.000 2.537 266 Y HA 0.274 4.823 4.550 -0.000 0.000 0.339 266 Y C 0.724 176.540 175.900 -0.140 0.000 1.066 266 Y CA -0.691 57.308 58.100 -0.168 0.000 1.357 266 Y CB 0.222 38.426 38.460 -0.427 0.000 1.175 266 Y HN 0.566 nan 8.280 nan 0.000 0.525 267 Q N 3.223 122.992 119.800 -0.052 0.000 2.347 267 Q HA 0.468 4.808 4.340 -0.000 0.000 0.271 267 Q C -1.195 174.682 176.000 -0.204 0.000 1.064 267 Q CA -0.936 54.812 55.803 -0.091 0.000 0.800 267 Q CB 1.300 30.025 28.738 -0.022 0.000 1.304 267 Q HN 0.457 nan 8.270 nan 0.000 0.438 268 I N 2.947 123.295 120.570 -0.369 0.000 2.683 268 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 268 I C 0.707 176.628 176.117 -0.328 0.000 1.175 268 I CA 0.630 61.623 61.300 -0.512 0.000 1.429 268 I CB 0.307 37.742 38.000 -0.942 0.000 1.371 268 I HN 0.821 nan 8.210 nan 0.000 0.569 269 E N 4.114 124.209 120.200 -0.175 0.000 2.465 269 E HA 0.185 4.535 4.350 -0.000 0.000 0.260 269 E C 1.128 177.755 176.600 0.046 0.000 0.980 269 E CA 0.911 57.278 56.400 -0.055 0.000 0.927 269 E CB 0.316 29.993 29.700 -0.039 0.000 0.934 269 E HN 0.873 nan 8.360 nan 0.000 0.459 270 G N 3.821 112.670 108.800 0.082 0.000 2.217 270 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.246 270 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.246 270 G C 0.010 175.032 174.900 0.204 0.000 0.990 270 G CA 0.222 45.401 45.100 0.132 0.000 0.627 270 G HN 0.769 nan 8.290 nan 0.000 0.522 271 H N 2.343 121.421 119.070 0.014 0.000 2.629 271 H HA 0.323 4.879 4.556 -0.000 0.000 0.357 271 H C -1.975 173.360 175.328 0.012 0.000 1.121 271 H CA -0.997 55.061 56.048 0.018 0.000 1.406 271 H CB 1.359 31.129 29.762 0.013 0.000 1.456 271 H HN 0.211 nan 8.280 nan 0.000 0.579 272 P HA 0.132 nan 4.420 nan 0.000 0.275 272 P C -0.707 176.554 177.300 -0.065 0.000 1.228 272 P CA -0.094 63.002 63.100 -0.007 0.000 0.786 272 P CB 1.230 32.922 31.700 -0.013 0.000 0.927 273 L N 2.084 123.200 121.223 -0.178 0.000 2.365 273 L HA 0.522 4.862 4.340 -0.000 0.000 0.273 273 L C -0.288 176.542 176.870 -0.066 0.000 1.000 273 L CA -1.187 53.580 54.840 -0.121 0.000 0.819 273 L CB 2.346 44.287 42.059 -0.197 0.000 1.284 273 L HN 0.082 nan 8.230 nan 0.000 0.418 274 V N 1.925 121.838 119.914 -0.002 0.000 2.448 274 V HA 0.334 4.454 4.120 -0.000 0.000 0.295 274 V C -0.121 176.025 176.094 0.086 0.000 1.025 274 V CA -0.780 61.547 62.300 0.045 0.000 0.859 274 V CB 1.811 33.662 31.823 0.047 0.000 0.988 274 V HN 0.715 nan 8.190 nan 0.000 0.431 275 E N 1.866 122.137 120.200 0.120 0.000 2.318 275 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 275 E C -0.203 176.498 176.600 0.170 0.000 1.069 275 E CA -0.675 55.801 56.400 0.127 0.000 0.893 275 E CB 1.744 31.518 29.700 0.124 0.000 1.076 275 E HN 0.673 nan 8.360 nan 0.000 0.414 276 V N 0.067 120.056 119.914 0.126 0.000 2.763 276 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 276 V C -2.028 174.094 176.094 0.046 0.000 1.059 276 V CA -1.440 60.921 62.300 0.102 0.000 1.138 276 V CB -0.173 31.701 31.823 0.085 0.000 0.940 276 V HN 0.551 nan 8.190 nan 0.000 0.489 277 P HA 0.344 nan 4.420 nan 0.000 0.274 277 P C -1.353 176.029 177.300 0.137 0.000 1.237 277 P CA 0.039 62.942 63.100 -0.328 0.000 0.793 277 P CB 0.598 31.804 31.700 -0.824 0.000 0.977 278 Y N -1.262 119.082 120.300 0.074 0.000 2.545 278 Y HA 0.548 5.097 4.550 -0.000 0.000 0.348 278 Y C -0.912 174.943 175.900 -0.075 0.000 1.002 278 Y CA -1.664 56.484 58.100 0.080 0.000 1.039 278 Y CB 1.176 39.636 38.460 -0.000 0.000 1.271 278 Y HN 0.466 nan 8.280 nan 0.000 0.467 279 W N 5.259 126.304 121.300 -0.425 0.000 2.322 279 W HA 0.321 4.981 4.660 -0.000 0.000 0.307 279 W C -1.319 175.014 176.519 -0.309 0.000 1.220 279 W CA -0.208 56.616 57.345 -0.869 0.000 1.210 279 W CB 1.503 30.243 29.460 -1.200 0.000 1.223 279 W HN 0.809 nan 8.180 nan 0.000 0.511 280 D N 5.184 124.920 120.400 -1.107 0.000 2.427 280 D HA 0.016 4.656 4.640 -0.000 0.000 0.226 280 D C 0.647 176.234 176.300 -1.189 0.000 1.076 280 D CA -0.084 53.450 54.000 -0.776 0.000 0.849 280 D CB 0.714 41.234 40.800 -0.467 0.000 1.052 280 D HN 0.402 nan 8.370 nan 0.000 0.515 281 N N 3.659 121.910 118.700 -0.748 0.000 2.396 281 N HA -0.092 4.647 4.740 -0.000 0.000 0.180 281 N C 0.912 176.274 175.510 -0.247 0.000 1.028 281 N CA 0.399 53.214 53.050 -0.392 0.000 0.893 281 N CB 0.301 38.820 38.487 0.054 0.000 0.967 281 N HN 0.433 nan 8.380 nan 0.000 0.440 282 N N 0.819 119.380 118.700 -0.231 0.000 2.135 282 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 282 N C 1.494 176.898 175.510 -0.176 0.000 1.027 282 N CA 1.185 54.145 53.050 -0.149 0.000 0.849 282 N CB -0.380 38.039 38.487 -0.112 0.000 1.002 282 N HN 0.213 nan 8.380 nan 0.000 0.425 283 A N 0.801 123.467 122.820 -0.256 0.000 2.119 283 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 283 A C 0.419 177.829 177.584 -0.291 0.000 1.152 283 A CA 0.448 52.341 52.037 -0.240 0.000 0.708 283 A CB -0.015 18.836 19.000 -0.249 0.000 0.805 283 A HN 0.109 nan 8.150 nan 0.000 0.460 284 K N 0.129 120.249 120.400 -0.467 0.000 3.257 284 K HA -0.119 4.201 4.320 -0.000 0.000 0.270 284 K C -0.621 175.665 176.600 -0.524 0.000 0.984 284 K CA 1.061 57.061 56.287 -0.480 0.000 0.739 284 K CB -2.345 30.136 32.500 -0.032 0.000 1.351 284 K HN 0.499 nan 8.250 nan 0.000 0.463 285 S N -1.052 114.071 115.700 -0.963 0.000 2.588 285 S HA 0.600 5.070 4.470 -0.000 0.000 0.275 285 S C -0.776 173.501 174.600 -0.538 0.000 1.130 285 S CA -0.943 56.997 58.200 -0.434 0.000 0.855 285 S CB 1.238 64.295 63.200 -0.238 0.000 1.116 285 S HN 0.307 nan 8.310 nan 0.000 0.472 286 W N 2.053 123.328 121.300 -0.040 0.000 2.351 286 W HA 0.601 5.261 4.660 -0.000 0.000 0.311 286 W C -0.548 175.811 176.519 -0.267 0.000 1.168 286 W CA -0.460 56.829 57.345 -0.093 0.000 1.200 286 W CB 0.621 30.096 29.460 0.025 0.000 1.221 286 W HN 0.258 nan 8.180 nan 0.000 0.519 287 I N 4.482 124.823 120.570 -0.383 0.000 2.418 287 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 287 I C -1.113 174.750 176.117 -0.424 0.000 1.008 287 I CA -1.861 59.157 61.300 -0.469 0.000 1.104 287 I CB 0.743 38.159 38.000 -0.973 0.000 1.264 287 I HN 0.315 nan 8.210 nan 0.000 0.438 288 Y N 3.472 123.711 120.300 -0.101 0.000 2.328 288 Y HA 0.580 5.130 4.550 -0.000 0.000 0.337 288 Y C 1.076 176.984 175.900 0.013 0.000 0.966 288 Y CA -0.756 57.339 58.100 -0.008 0.000 1.136 288 Y CB 1.787 40.249 38.460 0.003 0.000 1.170 288 Y HN 0.667 nan 8.280 nan 0.000 0.470 289 G N 2.181 111.096 108.800 0.192 0.000 2.406 289 G HA2 0.454 4.414 3.960 -0.000 0.000 0.251 289 G HA3 0.454 4.414 3.960 -0.000 0.000 0.251 289 G C -1.051 173.910 174.900 0.102 0.000 1.271 289 G CA -0.295 44.890 45.100 0.141 0.000 0.859 289 G HN 0.452 nan 8.290 nan 0.000 0.540 290 V N 1.643 121.591 119.914 0.057 0.000 2.531 290 V HA 0.536 4.656 4.120 -0.000 0.000 0.301 290 V C -0.121 175.966 176.094 -0.011 0.000 1.034 290 V CA -0.712 61.593 62.300 0.009 0.000 0.865 290 V CB 1.884 33.703 31.823 -0.007 0.000 0.995 290 V HN 0.760 nan 8.190 nan 0.000 0.424 291 S N 2.926 118.584 115.700 -0.070 0.000 2.502 291 S HA 0.632 5.102 4.470 -0.000 0.000 0.304 291 S C -0.908 173.615 174.600 -0.129 0.000 1.097 291 S CA -0.486 57.661 58.200 -0.088 0.000 1.045 291 S CB 1.616 64.703 63.200 -0.187 0.000 1.019 291 S HN 0.860 nan 8.310 nan 0.000 0.481 292 D N 2.077 122.529 120.400 0.086 0.000 2.823 292 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 292 D C -1.535 174.926 176.300 0.268 0.000 1.257 292 D CA -0.328 53.794 54.000 0.204 0.000 0.803 292 D CB 0.350 41.193 40.800 0.070 0.000 1.384 292 D HN 0.279 nan 8.370 nan 0.000 0.541 293 D N 1.754 122.423 120.400 0.448 0.000 2.339 293 D HA 0.290 4.930 4.640 -0.000 0.000 0.256 293 D C 0.263 176.570 176.300 0.011 0.000 1.214 293 D CA 0.180 54.289 54.000 0.182 0.000 0.877 293 D CB 0.611 41.511 40.800 0.166 0.000 1.111 293 D HN 0.539 nan 8.370 nan 0.000 0.478 294 N N -0.640 118.091 118.700 0.052 0.000 2.708 294 N HA 0.556 5.296 4.740 -0.000 0.000 0.257 294 N C -1.530 174.019 175.510 0.066 0.000 1.373 294 N CA -0.871 52.206 53.050 0.046 0.000 0.843 294 N CB 2.186 40.725 38.487 0.086 0.000 1.503 294 N HN 0.021 nan 8.380 nan 0.000 0.504 295 T N 0.553 115.137 114.554 0.050 0.000 3.071 295 T HA 0.528 4.878 4.350 -0.000 0.000 0.311 295 T C -3.042 171.612 174.700 -0.077 0.000 1.042 295 T CA -1.350 60.744 62.100 -0.009 0.000 1.028 295 T CB 1.191 70.052 68.868 -0.012 0.000 1.068 295 T HN 0.462 nan 8.240 nan 0.000 0.451 296 P HA 0.514 nan 4.420 nan 0.000 0.271 296 P C -1.540 175.545 177.300 -0.357 0.000 1.218 296 P CA -0.344 62.537 63.100 -0.364 0.000 0.780 296 P CB 0.625 31.778 31.700 -0.912 0.000 0.901 297 A N 3.171 125.862 122.820 -0.215 0.000 2.408 297 A HA 0.488 4.808 4.320 -0.000 0.000 0.295 297 A C -1.143 176.436 177.584 -0.009 0.000 1.040 297 A CA -0.753 51.131 52.037 -0.255 0.000 0.707 297 A CB 0.771 19.357 19.000 -0.690 0.000 1.235 297 A HN 0.564 nan 8.150 nan 0.000 0.418 298 L N 3.190 124.368 121.223 -0.076 0.000 2.325 298 L HA 0.316 4.656 4.340 -0.000 0.000 0.284 298 L C 1.328 178.063 176.870 -0.226 0.000 1.089 298 L CA 0.345 55.045 54.840 -0.233 0.000 0.836 298 L CB 1.112 43.008 42.059 -0.271 0.000 1.184 298 L HN 0.944 nan 8.230 nan 0.000 0.444 299 S N 2.197 117.791 115.700 -0.176 0.000 2.460 299 S HA 0.328 4.798 4.470 -0.000 0.000 0.226 299 S C 0.711 175.333 174.600 0.037 0.000 1.057 299 S CA 0.198 58.368 58.200 -0.050 0.000 0.948 299 S CB 0.321 63.654 63.200 0.221 0.000 0.822 299 S HN 0.629 nan 8.310 nan 0.000 0.512 303 A N 0.494 123.353 122.820 0.066 0.000 2.251 303 A HA 0.605 4.925 4.320 -0.000 0.000 0.209 303 A C 0.968 178.694 177.584 0.236 0.000 1.187 303 A CA 0.879 52.981 52.037 0.108 0.000 0.823 303 A CB -0.249 18.920 19.000 0.281 0.000 0.846 303 A HN 0.272 nan 8.150 nan 0.000 0.486 304 G N -2.092 106.943 108.800 0.392 0.000 2.498 304 G HA2 0.524 4.484 3.960 -0.000 0.000 0.312 304 G HA3 0.524 4.484 3.960 -0.000 0.000 0.312 304 G C -1.625 173.425 174.900 0.250 0.000 1.230 304 G CA -0.557 44.669 45.100 0.209 0.000 0.968 304 G HN 0.182 nan 8.290 nan 0.000 0.481 305 Y N 0.506 120.512 120.300 -0.489 0.000 2.399 305 Y HA 0.559 5.109 4.550 -0.000 0.000 0.327 305 Y C -1.577 173.905 175.900 -0.697 0.000 1.111 305 Y CA -1.060 56.752 58.100 -0.479 0.000 1.047 305 Y CB 2.094 40.299 38.460 -0.426 0.000 1.259 305 Y HN 0.604 nan 8.280 nan 0.000 0.434 306 L N 7.270 128.035 121.223 -0.764 0.000 2.313 306 L HA 0.680 5.020 4.340 -0.000 0.000 0.283 306 L C -1.488 175.229 176.870 -0.256 0.000 1.013 306 L CA -0.406 54.178 54.840 -0.427 0.000 0.816 306 L CB 1.053 42.764 42.059 -0.579 0.000 1.236 306 L HN 0.609 nan 8.230 nan 0.000 0.419 307 I N 5.054 125.568 120.570 -0.094 0.000 2.388 307 I HA 0.303 4.473 4.170 -0.000 0.000 0.281 307 I C -0.084 175.948 176.117 -0.142 0.000 1.046 307 I CA -0.390 60.850 61.300 -0.099 0.000 1.187 307 I CB 0.817 38.736 38.000 -0.134 0.000 1.351 307 I HN 0.601 nan 8.210 nan 0.000 0.472 308 E N 5.221 125.355 120.200 -0.110 0.000 2.354 308 E HA 0.084 4.434 4.350 -0.000 0.000 0.269 308 E C -0.318 176.216 176.600 -0.110 0.000 1.036 308 E CA -0.192 56.157 56.400 -0.085 0.000 0.876 308 E CB 0.581 30.251 29.700 -0.050 0.000 1.009 308 E HN 0.479 nan 8.360 nan 0.000 0.416 309 D N 0.664 121.006 120.400 -0.096 0.000 3.076 309 D HA -0.254 4.386 4.640 -0.000 0.000 0.218 309 D C 0.883 177.104 176.300 -0.131 0.000 1.156 309 D CA 1.017 54.968 54.000 -0.081 0.000 0.921 309 D CB -1.436 39.339 40.800 -0.041 0.000 1.113 309 D HN 0.573 nan 8.370 nan 0.000 0.418 310 A N 0.379 123.029 122.820 -0.283 0.000 1.908 310 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 310 A C 2.359 179.824 177.584 -0.200 0.000 1.181 310 A CA 2.218 53.952 52.037 -0.505 0.000 0.627 310 A CB -0.580 17.668 19.000 -1.254 0.000 0.818 310 A HN 0.429 nan 8.150 nan 0.000 0.445 311 G N -1.228 107.503 108.800 -0.115 0.000 2.985 311 G HA2 0.362 4.322 3.960 -0.000 0.000 0.209 311 G HA3 0.362 4.322 3.960 -0.000 0.000 0.209 311 G C 0.494 175.421 174.900 0.044 0.000 1.165 311 G CA -0.334 44.780 45.100 0.023 0.000 0.776 311 G HN 0.372 nan 8.290 nan 0.000 0.541 312 L N 0.748 121.983 121.223 0.021 0.000 2.436 312 L HA 0.272 4.612 4.340 -0.000 0.000 0.265 312 L C -1.990 174.907 176.870 0.046 0.000 1.168 312 L CA -1.894 52.964 54.840 0.031 0.000 0.815 312 L CB 1.057 43.126 42.059 0.017 0.000 1.109 312 L HN -0.104 nan 8.230 nan 0.000 0.462 313 P HA 0.027 nan 4.420 nan 0.000 0.266 313 P C -0.491 176.833 177.300 0.040 0.000 1.195 313 P CA -0.066 63.056 63.100 0.037 0.000 0.768 313 P CB 0.590 32.304 31.700 0.023 0.000 0.838 314 A N 0.000 122.848 122.820 0.046 0.000 2.254 314 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 314 A CA 0.000 52.066 52.037 0.048 0.000 0.836 314 A CB 0.000 19.032 19.000 0.054 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486