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_G 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 RVXXXXXXSI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATGXXDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPAA 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 0.000 176.021 176.000 0.035 0.000 1.003 8 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 8 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 9 A N 0.531 123.372 122.820 0.035 0.000 2.527 9 A HA 0.895 5.215 4.320 -0.000 0.000 0.293 9 A C -1.033 176.574 177.584 0.037 0.000 1.117 9 A CA -0.451 51.613 52.037 0.045 0.000 0.723 9 A CB 2.082 21.112 19.000 0.050 0.000 1.313 9 A HN 0.496 nan 8.150 nan 0.000 0.411 10 R N -0.423 120.103 120.500 0.043 0.000 2.700 10 R HA 0.667 5.007 4.340 -0.000 0.000 0.253 10 R C -1.059 175.267 176.300 0.044 0.000 1.091 10 R CA -0.423 55.702 56.100 0.041 0.000 1.104 10 R CB 1.189 31.518 30.300 0.049 0.000 1.202 10 R HN 0.534 nan 8.270 nan 0.000 0.532 11 V N 2.387 122.329 119.914 0.046 0.000 2.455 11 V HA 0.214 4.334 4.120 -0.000 0.000 0.273 11 V C -0.116 176.010 176.094 0.054 0.000 1.045 11 V CA -0.545 61.783 62.300 0.047 0.000 0.976 11 V CB 1.043 32.893 31.823 0.046 0.000 0.993 11 V HN 0.416 nan 8.190 nan 0.000 0.475 12 V N 4.033 123.977 119.914 0.050 0.000 2.607 12 V HA 0.221 4.341 4.120 -0.000 0.000 0.289 12 V C 0.260 176.387 176.094 0.056 0.000 1.053 12 V CA -0.394 61.936 62.300 0.051 0.000 0.996 12 V CB 1.774 33.622 31.823 0.042 0.000 0.995 12 V HN 0.938 nan 8.190 nan 0.000 0.476 13 D N 6.997 127.439 120.400 0.069 0.000 2.380 13 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 13 D C -1.399 174.934 176.300 0.056 0.000 1.154 13 D CA -2.111 51.932 54.000 0.071 0.000 0.859 13 D CB 1.878 42.744 40.800 0.110 0.000 1.045 13 D HN 0.211 nan 8.370 nan 0.000 0.495 14 P HA -0.121 nan 4.420 nan 0.000 0.217 14 P C 1.619 178.945 177.300 0.043 0.000 1.150 14 P CA 0.641 63.766 63.100 0.041 0.000 0.832 14 P CB 0.516 32.237 31.700 0.035 0.000 0.787 15 I N -0.449 120.145 120.570 0.040 0.000 2.142 15 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 15 I C 2.695 178.845 176.117 0.054 0.000 1.078 15 I CA 1.451 62.775 61.300 0.040 0.000 1.343 15 I CB -1.252 36.763 38.000 0.024 0.000 1.046 15 I HN -0.198 nan 8.210 nan 0.000 0.405 16 L N -0.508 120.738 121.223 0.038 0.000 2.201 16 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 16 L C 2.498 179.409 176.870 0.069 0.000 1.105 16 L CA 0.892 55.749 54.840 0.027 0.000 0.775 16 L CB -0.557 41.483 42.059 -0.031 0.000 0.913 16 L HN 0.209 nan 8.230 nan 0.000 0.440 17 S N -0.780 114.954 115.700 0.058 0.000 2.383 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 17 S C 2.022 176.658 174.600 0.059 0.000 1.026 17 S CA 1.677 59.907 58.200 0.050 0.000 0.981 17 S CB -0.197 63.026 63.200 0.038 0.000 0.818 17 S HN 0.413 nan 8.310 nan 0.000 0.472 18 T N 0.651 115.244 114.554 0.065 0.000 2.746 18 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 18 T C 1.691 176.434 174.700 0.071 0.000 1.039 18 T CA 1.818 63.954 62.100 0.059 0.000 1.142 18 T CB -0.451 68.449 68.868 0.054 0.000 0.866 18 T HN 0.613 nan 8.240 nan 0.000 0.444 19 H N 1.217 120.295 119.070 0.014 0.000 2.352 19 H HA 0.033 4.589 4.556 -0.000 0.000 0.299 19 H C 2.226 177.581 175.328 0.044 0.000 1.097 19 H CA 1.653 57.714 56.048 0.022 0.000 1.311 19 H CB -0.408 29.355 29.762 0.002 0.000 1.377 19 H HN 0.309 nan 8.280 nan 0.000 0.504 20 A N 0.955 123.851 122.820 0.127 0.000 1.908 20 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 20 A C 2.363 179.969 177.584 0.036 0.000 1.181 20 A CA 1.723 53.801 52.037 0.069 0.000 0.627 20 A CB -0.450 18.574 19.000 0.040 0.000 0.818 20 A HN 0.532 nan 8.150 nan 0.000 0.445 21 R N -0.946 119.571 120.500 0.027 0.000 2.235 21 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 21 R C 1.852 178.161 176.300 0.015 0.000 1.059 21 R CA 0.745 56.862 56.100 0.029 0.000 0.997 21 R CB -0.281 30.036 30.300 0.029 0.000 0.884 21 R HN 0.501 nan 8.270 nan 0.000 0.462 22 G N -0.351 108.430 108.800 -0.031 0.000 3.042 22 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 22 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 22 G C -0.106 174.754 174.900 -0.067 0.000 1.166 22 G CA -0.451 44.611 45.100 -0.062 0.000 0.767 22 G HN 0.198 nan 8.290 nan 0.000 0.546 23 Y N 2.639 122.846 120.300 -0.155 0.000 2.632 23 Y HA 0.340 4.889 4.550 -0.000 0.000 0.329 23 Y C 0.265 176.131 175.900 -0.057 0.000 1.174 23 Y CA -0.240 57.789 58.100 -0.118 0.000 1.469 23 Y CB 0.416 38.835 38.460 -0.070 0.000 1.242 23 Y HN -0.048 nan 8.280 nan 0.000 0.540 24 R N 4.958 125.142 120.500 -0.527 0.000 2.686 24 R HA 0.262 4.602 4.340 -0.000 0.000 0.283 24 R C -1.488 174.507 176.300 -0.507 0.000 0.978 24 R CA -1.157 54.729 56.100 -0.357 0.000 0.897 24 R CB 1.878 32.062 30.300 -0.193 0.000 1.192 24 R HN 0.598 nan 8.270 nan 0.000 0.457 25 Q N 0.834 120.475 119.800 -0.264 0.000 2.558 25 Q HA 0.160 4.500 4.340 -0.000 0.000 0.252 25 Q C 0.498 176.466 176.000 -0.052 0.000 1.015 25 Q CA -0.137 55.571 55.803 -0.157 0.000 0.720 25 Q CB 1.276 29.992 28.738 -0.036 0.000 1.215 25 Q HN 0.755 nan 8.270 nan 0.000 0.500 26 S N 0.452 116.116 115.700 -0.061 0.000 2.419 26 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 26 S C 1.642 176.238 174.600 -0.006 0.000 1.016 26 S CA 1.605 59.787 58.200 -0.031 0.000 0.974 26 S CB -0.423 62.754 63.200 -0.038 0.000 0.786 26 S HN 0.692 nan 8.310 nan 0.000 0.492 27 T N -0.196 114.362 114.554 0.006 0.000 3.085 27 T HA 0.284 4.634 4.350 -0.000 0.000 0.263 27 T C 0.566 175.300 174.700 0.056 0.000 1.127 27 T CA -0.127 61.987 62.100 0.024 0.000 1.103 27 T CB -0.637 68.248 68.868 0.029 0.000 0.921 27 T HN 0.370 nan 8.240 nan 0.000 0.510 28 L N 1.906 123.176 121.223 0.079 0.000 2.326 28 L HA 0.489 4.829 4.340 -0.000 0.000 0.278 28 L C 1.149 178.090 176.870 0.119 0.000 1.092 28 L CA -0.672 54.254 54.840 0.143 0.000 0.810 28 L CB 1.371 43.538 42.059 0.180 0.000 1.153 28 L HN 0.308 nan 8.230 nan 0.000 0.439 29 I N -1.638 119.011 120.570 0.132 0.000 4.240 29 I HA 0.299 4.469 4.170 -0.000 0.000 0.331 29 I C 1.752 177.933 176.117 0.107 0.000 1.381 29 I CA 0.104 61.417 61.300 0.022 0.000 1.136 29 I CB 0.428 38.301 38.000 -0.212 0.000 1.137 29 I HN 0.592 nan 8.210 nan 0.000 0.411 30 G N 2.271 111.267 108.800 0.326 0.000 2.469 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 30 G C 1.564 176.718 174.900 0.422 0.000 1.150 30 G CA 0.911 46.267 45.100 0.425 0.000 0.763 30 G HN 0.422 nan 8.290 nan 0.000 0.561 31 K N -0.188 120.453 120.400 0.402 0.000 2.442 31 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 31 K C 2.209 178.919 176.600 0.183 0.000 1.042 31 K CA 0.615 57.099 56.287 0.328 0.000 0.958 31 K CB 0.066 32.699 32.500 0.220 0.000 0.766 31 K HN 0.056 nan 8.250 nan 0.000 0.474 32 K N 0.211 120.677 120.400 0.110 0.000 2.296 32 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 32 K C 1.327 177.908 176.600 -0.031 0.000 1.048 32 K CA 0.720 57.021 56.287 0.023 0.000 0.966 32 K CB 0.232 32.717 32.500 -0.024 0.000 0.754 32 K HN -0.019 nan 8.250 nan 0.000 0.466 33 L N -1.618 119.569 121.223 -0.060 0.000 2.357 33 L HA 0.204 4.544 4.340 -0.000 0.000 0.211 33 L C -0.062 176.600 176.870 -0.347 0.000 1.075 33 L CA 0.763 55.423 54.840 -0.301 0.000 0.830 33 L CB 0.198 41.904 42.059 -0.589 0.000 0.996 33 L HN -0.073 nan 8.230 nan 0.000 0.467 34 F N 0.000 120.015 119.950 0.107 0.000 2.531 34 F HA 0.393 4.920 4.527 -0.000 0.000 0.333 34 F C -2.248 173.657 175.800 0.176 0.000 1.292 34 F CA -2.470 55.607 58.000 0.128 0.000 1.184 34 F CB 0.177 39.263 39.000 0.143 0.000 1.426 34 F HN -0.226 nan 8.300 nan 0.000 0.559 35 P HA -0.044 nan 4.420 nan 0.000 0.264 35 P C -0.066 177.425 177.300 0.318 0.000 1.183 35 P CA 0.131 63.373 63.100 0.238 0.000 0.763 35 P CB 0.751 32.559 31.700 0.180 0.000 0.807 36 V N 3.324 123.367 119.914 0.214 0.000 2.485 36 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 36 V C 0.725 176.897 176.094 0.130 0.000 1.022 36 V CA 0.666 63.060 62.300 0.157 0.000 1.067 36 V CB -0.328 31.537 31.823 0.070 0.000 0.967 36 V HN 0.656 nan 8.190 nan 0.000 0.479 37 A N 8.479 131.351 122.820 0.088 0.000 2.386 37 A HA 0.907 5.227 4.320 -0.000 0.000 0.311 37 A C -2.783 174.716 177.584 -0.142 0.000 1.068 37 A CA -1.873 50.130 52.037 -0.058 0.000 0.743 37 A CB 2.008 20.871 19.000 -0.229 0.000 1.258 37 A HN 0.599 nan 8.150 nan 0.000 0.429 38 P HA 0.418 nan 4.420 nan 0.000 0.280 38 P C -0.331 176.822 177.300 -0.245 0.000 1.244 38 P CA 0.035 63.037 63.100 -0.163 0.000 0.784 38 P CB 1.308 32.941 31.700 -0.111 0.000 0.913 39 V N -0.849 118.921 119.914 -0.240 0.000 3.141 39 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 39 V C 0.499 176.497 176.094 -0.160 0.000 1.157 39 V CA -0.365 61.795 62.300 -0.234 0.000 1.041 39 V CB 1.248 32.888 31.823 -0.305 0.000 1.071 39 V HN 0.473 nan 8.190 nan 0.000 0.441 40 A N 0.189 122.951 122.820 -0.096 0.000 2.127 40 A HA 0.385 4.705 4.320 -0.000 0.000 0.204 40 A C 0.934 178.512 177.584 -0.011 0.000 1.243 40 A CA 0.060 52.063 52.037 -0.058 0.000 0.887 40 A CB -0.028 18.960 19.000 -0.020 0.000 0.933 40 A HN 0.880 nan 8.150 nan 0.000 0.479 41 Q N -0.748 119.078 119.800 0.043 0.000 2.274 41 Q HA 0.357 4.697 4.340 -0.000 0.000 0.256 41 Q C -0.435 175.648 176.000 0.138 0.000 0.927 41 Q CA -0.556 55.317 55.803 0.117 0.000 0.939 41 Q CB 0.871 29.680 28.738 0.118 0.000 1.201 41 Q HN 0.537 nan 8.270 nan 0.000 0.426 42 Y N 0.945 121.286 120.300 0.068 0.000 2.421 42 Y HA 0.009 4.559 4.550 -0.000 0.000 0.292 42 Y C 1.257 177.130 175.900 -0.046 0.000 1.136 42 Y CA 0.912 59.055 58.100 0.072 0.000 1.255 42 Y CB 0.550 39.026 38.460 0.027 0.000 0.991 42 Y HN 0.620 nan 8.280 nan 0.000 0.552 43 G N -1.462 107.297 108.800 -0.069 0.000 2.620 43 G HA2 0.582 4.542 3.960 -0.000 0.000 0.301 43 G HA3 0.582 4.542 3.960 -0.000 0.000 0.301 43 G C -0.491 174.081 174.900 -0.547 0.000 1.347 43 G CA -0.097 44.755 45.100 -0.413 0.000 0.971 43 G HN 0.318 nan 8.290 nan 0.000 0.488 44 G N -0.131 108.157 108.800 -0.853 0.000 2.392 44 G HA2 0.513 4.473 3.960 -0.000 0.000 0.260 44 G HA3 0.513 4.473 3.960 -0.000 0.000 0.260 44 G C -1.637 173.124 174.900 -0.233 0.000 1.226 44 G CA -0.815 44.046 45.100 -0.398 0.000 0.913 44 G HN 0.644 nan 8.290 nan 0.000 0.483 45 K N -0.041 120.430 120.400 0.117 0.000 2.316 45 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 45 K C -0.435 176.344 176.600 0.299 0.000 0.934 45 K CA -0.761 55.627 56.287 0.169 0.000 0.802 45 K CB 2.711 35.249 32.500 0.063 0.000 1.171 45 K HN 0.368 nan 8.250 nan 0.000 0.426 46 I N 3.350 124.025 120.570 0.175 0.000 2.587 46 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 46 I C 0.081 176.137 176.117 -0.101 0.000 1.134 46 I CA -0.390 60.920 61.300 0.017 0.000 1.410 46 I CB 0.155 38.060 38.000 -0.157 0.000 1.392 46 I HN 0.284 nan 8.210 nan 0.000 0.545 47 L N 8.461 129.642 121.223 -0.070 0.000 2.485 47 L HA 0.159 4.499 4.340 -0.000 0.000 0.279 47 L C 0.089 176.499 176.870 -0.766 0.000 1.124 47 L CA 0.769 55.420 54.840 -0.315 0.000 0.888 47 L CB -0.066 41.877 42.059 -0.193 0.000 1.217 47 L HN 0.529 nan 8.230 nan 0.000 0.464 48 T N 5.782 119.775 114.554 -0.934 0.000 2.859 48 T HA 0.512 4.862 4.350 -0.000 0.000 0.281 48 T C -0.587 173.448 174.700 -1.108 0.000 1.005 48 T CA -0.054 61.400 62.100 -1.077 0.000 1.025 48 T CB 0.615 68.829 68.868 -1.090 0.000 0.977 48 T HN 0.196 nan 8.240 nan 0.000 0.458 49 F N 1.745 121.553 119.950 -0.236 0.000 2.347 49 F HA 0.600 5.127 4.527 -0.000 0.000 0.366 49 F C 0.901 176.747 175.800 0.077 0.000 1.107 49 F CA -0.981 56.899 58.000 -0.200 0.000 1.058 49 F CB 0.861 39.553 39.000 -0.513 0.000 1.236 49 F HN 0.728 nan 8.300 nan 0.000 0.456 50 G N 1.959 110.984 108.800 0.376 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 0.862 176.027 174.900 0.442 0.000 1.394 50 G CA -0.567 44.788 45.100 0.425 0.000 1.044 50 G HN 0.549 nan 8.290 nan 0.000 0.553 51 K N -0.675 119.921 120.400 0.326 0.000 2.032 51 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 51 K C 2.224 178.985 176.600 0.269 0.000 1.048 51 K CA 2.062 58.519 56.287 0.284 0.000 0.927 51 K CB -0.100 32.503 32.500 0.172 0.000 0.712 51 K HN 0.449 nan 8.250 nan 0.000 0.441 52 E N 0.520 120.850 120.200 0.217 0.000 2.106 52 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 52 E C 1.594 178.324 176.600 0.218 0.000 0.984 52 E CA 1.454 57.967 56.400 0.188 0.000 0.806 52 E CB -0.228 29.558 29.700 0.143 0.000 0.750 52 E HN 0.370 nan 8.360 nan 0.000 0.458 53 A N -0.130 122.825 122.820 0.224 0.000 1.883 53 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 53 A C 2.079 179.661 177.584 -0.003 0.000 1.186 53 A CA 1.629 53.766 52.037 0.165 0.000 0.624 53 A CB -1.031 18.052 19.000 0.139 0.000 0.822 53 A HN 0.372 nan 8.150 nan 0.000 0.444 54 F N -0.250 119.772 119.950 0.120 0.000 2.186 54 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 54 F C 2.565 178.412 175.800 0.079 0.000 1.090 54 F CA 1.377 59.407 58.000 0.050 0.000 1.307 54 F CB -0.325 38.698 39.000 0.038 0.000 1.019 54 F HN 0.103 nan 8.300 nan 0.000 0.489 55 R N 0.177 120.834 120.500 0.262 0.000 2.070 55 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 55 R C 2.264 178.661 176.300 0.162 0.000 1.137 55 R CA 1.448 57.654 56.100 0.176 0.000 0.945 55 R CB -0.891 29.500 30.300 0.151 0.000 0.845 55 R HN 0.311 nan 8.270 nan 0.000 0.430 56 L N -0.459 120.889 121.223 0.208 0.000 2.042 56 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 56 L C 2.459 179.501 176.870 0.287 0.000 1.076 56 L CA 1.242 56.248 54.840 0.276 0.000 0.749 56 L CB -0.514 41.800 42.059 0.425 0.000 0.893 56 L HN 0.230 nan 8.230 nan 0.000 0.432 57 Y N 1.111 121.348 120.300 -0.106 0.000 2.256 57 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 57 Y C 1.481 177.276 175.900 -0.174 0.000 1.155 57 Y CA 1.306 59.106 58.100 -0.501 0.000 1.203 57 Y CB -0.072 37.952 38.460 -0.726 0.000 0.980 57 Y HN 0.218 nan 8.280 nan 0.000 0.530 58 N N 0.241 118.905 118.700 -0.058 0.000 2.535 58 N HA 0.130 4.870 4.740 -0.000 0.000 0.294 58 N C -0.985 174.513 175.510 -0.019 0.000 1.408 58 N CA 0.137 53.125 53.050 -0.102 0.000 0.927 58 N CB 0.633 39.080 38.487 -0.068 0.000 1.276 58 N HN 0.018 nan 8.380 nan 0.000 0.505 59 T N 0.321 114.886 114.554 0.018 0.000 2.797 59 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 59 T C 0.278 174.995 174.700 0.028 0.000 0.991 59 T CA -0.575 61.549 62.100 0.040 0.000 0.979 59 T CB 2.193 71.109 68.868 0.081 0.000 0.943 59 T HN -0.107 nan 8.240 nan 0.000 0.444 60 K N 2.765 123.174 120.400 0.015 0.000 2.447 60 K HA 0.492 4.812 4.320 -0.000 0.000 0.281 60 K C 0.228 176.844 176.600 0.026 0.000 1.031 60 K CA 0.281 56.575 56.287 0.012 0.000 1.019 60 K CB 0.168 32.671 32.500 0.006 0.000 0.918 60 K HN 0.905 nan 8.250 nan 0.000 0.476 68 K N 1.133 121.528 120.400 -0.009 0.000 2.459 68 K HA 0.290 4.609 4.320 -0.000 0.000 0.193 68 K C 0.609 177.199 176.600 -0.016 0.000 1.030 68 K CA 0.254 56.536 56.287 -0.008 0.000 1.026 68 K CB 0.350 32.848 32.500 -0.004 0.000 0.809 68 K HN 0.482 nan 8.250 nan 0.000 0.504 69 R N 0.360 120.843 120.500 -0.029 0.000 2.664 69 R HA 0.412 4.752 4.340 -0.000 0.000 0.286 69 R C -0.710 175.537 176.300 -0.087 0.000 0.967 69 R CA -0.826 55.246 56.100 -0.047 0.000 0.933 69 R CB 1.536 31.811 30.300 -0.042 0.000 1.146 69 R HN -0.109 nan 8.270 nan 0.000 0.468 70 I N 2.100 122.593 120.570 -0.128 0.000 2.418 70 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 70 I C -0.678 175.197 176.117 -0.403 0.000 1.008 70 I CA -0.529 60.606 61.300 -0.276 0.000 1.104 70 I CB 1.469 39.347 38.000 -0.203 0.000 1.264 70 I HN 0.538 nan 8.210 nan 0.000 0.438 71 D N 5.056 125.135 120.400 -0.534 0.000 2.819 71 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 71 D C -0.062 175.897 176.300 -0.569 0.000 1.160 71 D CA -0.174 53.569 54.000 -0.429 0.000 0.858 71 D CB 2.791 43.496 40.800 -0.158 0.000 1.610 71 D HN 0.186 nan 8.370 nan 0.000 0.481 72 F N 0.105 120.126 119.950 0.118 0.000 2.577 72 F HA 0.236 4.763 4.527 0.000 0.000 0.276 72 F C 1.693 177.603 175.800 0.185 0.000 1.032 72 F CA -0.191 57.894 58.000 0.140 0.000 1.297 72 F CB -0.059 38.994 39.000 0.089 0.000 1.061 72 F HN 0.338 nan 8.300 nan 0.000 0.680 73 G N -0.375 108.636 108.800 0.352 0.000 2.562 73 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 73 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 73 G C -1.392 173.540 174.900 0.054 0.000 1.196 73 G CA -0.240 44.885 45.100 0.042 0.000 0.908 73 G HN 0.222 nan 8.290 nan 0.000 0.524 74 Y N -1.985 118.266 120.300 -0.081 0.000 2.549 74 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 74 Y C 0.061 175.917 175.900 -0.073 0.000 1.053 74 Y CA -1.576 56.494 58.100 -0.051 0.000 1.105 74 Y CB 1.123 39.568 38.460 -0.025 0.000 1.258 74 Y HN 0.482 nan 8.280 nan 0.000 0.478 75 E N 1.664 121.920 120.200 0.094 0.000 2.328 75 E HA 0.272 4.622 4.350 -0.000 0.000 0.265 75 E C 0.046 176.690 176.600 0.073 0.000 1.057 75 E CA 0.276 56.692 56.400 0.027 0.000 0.916 75 E CB 0.710 30.445 29.700 0.059 0.000 0.993 75 E HN 0.948 nan 8.360 nan 0.000 0.446 76 G N 3.361 112.109 108.800 -0.086 0.000 3.271 76 G HA2 0.045 4.005 3.960 -0.000 0.000 0.174 76 G HA3 0.045 4.005 3.960 -0.000 0.000 0.174 76 G C -0.189 174.715 174.900 0.007 0.000 1.385 76 G CA -0.421 44.661 45.100 -0.031 0.000 0.979 76 G HN 0.392 nan 8.290 nan 0.000 0.610 77 D N 1.967 122.355 120.400 -0.020 0.000 2.399 77 D HA 0.296 4.936 4.640 -0.000 0.000 0.241 77 D C -1.870 174.432 176.300 0.004 0.000 1.133 77 D CA -0.736 53.258 54.000 -0.009 0.000 0.890 77 D CB 1.126 41.909 40.800 -0.027 0.000 1.201 77 D HN -0.011 nan 8.370 nan 0.000 0.432 78 P HA 0.087 nan 4.420 nan 0.000 0.272 78 P C -0.871 176.445 177.300 0.027 0.000 1.223 78 P CA -0.130 62.961 63.100 -0.015 0.000 0.784 78 P CB 0.279 31.948 31.700 -0.052 0.000 0.923 79 Y N -1.672 118.592 120.300 -0.061 0.000 2.602 79 Y HA 0.802 5.352 4.550 -0.000 0.000 0.342 79 Y C -0.780 175.104 175.900 -0.027 0.000 1.029 79 Y CA -1.359 56.692 58.100 -0.083 0.000 1.080 79 Y CB 1.309 39.674 38.460 -0.157 0.000 1.284 79 Y HN 0.316 nan 8.280 nan 0.000 0.485 80 S N 1.971 117.735 115.700 0.106 0.000 2.668 80 S HA 0.553 5.023 4.470 -0.000 0.000 0.277 80 S C -1.453 173.258 174.600 0.186 0.000 1.170 80 S CA -0.618 57.608 58.200 0.043 0.000 0.994 80 S CB 0.401 63.607 63.200 0.010 0.000 1.051 80 S HN 0.656 nan 8.310 nan 0.000 0.484 81 I N 4.515 125.228 120.570 0.238 0.000 2.304 81 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 81 I C -0.307 175.975 176.117 0.275 0.000 1.018 81 I CA -0.663 60.772 61.300 0.226 0.000 1.260 81 I CB 1.528 39.601 38.000 0.121 0.000 1.390 81 I HN 0.280 nan 8.210 nan 0.000 0.475 82 V N 9.104 129.131 119.914 0.189 0.000 2.432 82 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 82 V C -1.995 174.217 176.094 0.197 0.000 1.046 82 V CA -1.626 60.769 62.300 0.158 0.000 0.945 82 V CB 0.605 32.482 31.823 0.090 0.000 0.992 82 V HN 0.588 nan 8.190 nan 0.000 0.471 83 P HA 0.219 nan 4.420 nan 0.000 0.262 83 P C 0.071 177.444 177.300 0.122 0.000 1.199 83 P CA 0.587 63.799 63.100 0.187 0.000 0.763 83 P CB 0.378 32.107 31.700 0.048 0.000 0.790 84 S N 1.765 117.545 115.700 0.134 0.000 2.526 84 S HA 0.567 5.037 4.470 -0.000 0.000 0.220 84 S C 0.394 175.040 174.600 0.077 0.000 1.159 84 S CA -0.447 57.806 58.200 0.089 0.000 1.196 84 S CB 0.132 63.382 63.200 0.084 0.000 1.225 84 S HN 0.521 nan 8.310 nan 0.000 0.432 85 A N 1.365 124.230 122.820 0.075 0.000 2.462 85 A HA 0.757 5.077 4.320 -0.000 0.000 0.243 85 A C 0.202 177.812 177.584 0.043 0.000 1.076 85 A CA 0.127 52.197 52.037 0.056 0.000 0.773 85 A CB 0.135 19.168 19.000 0.055 0.000 1.010 85 A HN 0.668 nan 8.150 nan 0.000 0.493 86 L N 0.878 122.122 121.223 0.034 0.000 2.299 86 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 86 L C 0.184 177.078 176.870 0.041 0.000 1.012 86 L CA -0.615 54.244 54.840 0.031 0.000 0.816 86 L CB 1.504 43.573 42.059 0.017 0.000 1.355 86 L HN 0.725 nan 8.230 nan 0.000 0.457 87 E N 0.559 120.783 120.200 0.039 0.000 2.185 87 E HA 0.488 4.838 4.350 -0.000 0.000 0.261 87 E C -1.025 175.599 176.600 0.040 0.000 0.879 87 E CA -0.603 55.826 56.400 0.049 0.000 0.756 87 E CB 2.119 31.847 29.700 0.046 0.000 1.152 87 E HN 0.602 nan 8.360 nan 0.000 0.416 88 A N 3.882 126.744 122.820 0.069 0.000 2.371 88 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 88 A C -0.153 177.505 177.584 0.123 0.000 1.089 88 A CA -0.152 51.927 52.037 0.069 0.000 0.794 88 A CB 0.564 19.587 19.000 0.038 0.000 1.029 88 A HN 0.557 nan 8.150 nan 0.000 0.488 89 K N 1.710 122.166 120.400 0.094 0.000 2.507 89 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 89 K C -1.995 174.681 176.600 0.125 0.000 0.943 89 K CA -0.505 55.839 56.287 0.094 0.000 0.794 89 K CB 1.920 34.431 32.500 0.019 0.000 1.188 89 K HN 0.389 nan 8.250 nan 0.000 0.428 90 V N 6.374 126.414 119.914 0.210 0.000 2.313 90 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 90 V C -2.098 174.128 176.094 0.219 0.000 1.017 90 V CA -1.811 60.622 62.300 0.222 0.000 0.823 90 V CB 0.953 32.964 31.823 0.314 0.000 1.010 90 V HN 0.783 nan 8.190 nan 0.000 0.443 91 P HA 0.200 nan 4.420 nan 0.000 0.275 91 P C 0.606 178.022 177.300 0.194 0.000 1.228 91 P CA -0.572 62.599 63.100 0.118 0.000 0.786 91 P CB 0.898 32.637 31.700 0.066 0.000 0.927 92 R N 2.375 123.011 120.500 0.227 0.000 2.159 92 R HA -0.157 4.182 4.340 -0.000 0.000 0.237 92 R C 1.327 177.732 176.300 0.174 0.000 1.131 92 R CA 1.347 57.615 56.100 0.280 0.000 0.982 92 R CB -0.837 29.663 30.300 0.333 0.000 0.868 92 R HN 0.360 nan 8.270 nan 0.000 0.453 93 E N 1.668 121.942 120.200 0.124 0.000 2.204 93 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 93 E C 1.111 177.759 176.600 0.080 0.000 0.990 93 E CA 0.646 57.098 56.400 0.087 0.000 0.821 93 E CB -0.342 29.395 29.700 0.063 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.477 97 D N 0.527 120.946 120.400 0.033 0.000 2.358 97 D HA 0.380 5.020 4.640 -0.000 0.000 0.253 97 D C -0.014 176.316 176.300 0.050 0.000 1.288 97 D CA 0.111 54.127 54.000 0.025 0.000 0.950 97 D CB 1.830 42.633 40.800 0.005 0.000 1.197 97 D HN 0.302 nan 8.370 nan 0.000 0.550 98 A N 2.290 125.154 122.820 0.073 0.000 2.235 98 A HA -0.002 4.318 4.320 -0.000 0.000 0.208 98 A C 1.885 179.497 177.584 0.047 0.000 1.172 98 A CA 0.979 53.109 52.037 0.155 0.000 0.786 98 A CB -0.294 18.811 19.000 0.175 0.000 0.804 98 A HN 0.498 nan 8.150 nan 0.000 0.479 99 S N -0.805 114.868 115.700 -0.045 0.000 2.481 99 S HA 0.005 4.475 4.470 -0.000 0.000 0.231 99 S C 0.761 175.404 174.600 0.071 0.000 0.996 99 S CA 0.146 58.283 58.200 -0.104 0.000 0.942 99 S CB -0.096 63.044 63.200 -0.100 0.000 0.768 99 S HN 0.496 nan 8.310 nan 0.000 0.520 100 Q N 1.374 121.218 119.800 0.075 0.000 2.226 100 Q HA 0.492 4.832 4.340 -0.000 0.000 0.256 100 Q C -0.409 175.408 176.000 -0.304 0.000 0.962 100 Q CA -0.707 55.073 55.803 -0.038 0.000 0.887 100 Q CB 1.797 30.491 28.738 -0.072 0.000 1.282 100 Q HN 0.155 nan 8.270 nan 0.000 0.449 101 V N 3.246 122.813 119.914 -0.578 0.000 2.694 101 V HA 0.030 4.150 4.120 -0.000 0.000 0.306 101 V C -1.883 173.795 176.094 -0.692 0.000 1.054 101 V CA -0.784 60.862 62.300 -1.090 0.000 1.161 101 V CB -0.305 31.141 31.823 -0.628 0.000 0.916 101 V HN 0.634 nan 8.190 nan 0.000 0.490 102 P HA 0.225 nan 4.420 nan 0.000 0.269 102 P C 0.365 177.572 177.300 -0.154 0.000 1.215 102 P CA 0.077 62.998 63.100 -0.298 0.000 0.780 102 P CB 0.406 32.028 31.700 -0.130 0.000 0.898 103 G N 0.927 109.667 108.800 -0.099 0.000 2.614 103 G HA2 0.043 4.003 3.960 -0.000 0.000 0.239 103 G HA3 0.043 4.003 3.960 -0.000 0.000 0.239 103 G C 0.968 175.825 174.900 -0.072 0.000 1.240 103 G CA -0.371 44.684 45.100 -0.074 0.000 0.842 103 G HN 0.374 nan 8.290 nan 0.000 0.584 104 I N 0.464 120.990 120.570 -0.072 0.000 2.335 104 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 104 I C 2.280 178.311 176.117 -0.144 0.000 1.129 104 I CA 1.239 62.480 61.300 -0.099 0.000 1.402 104 I CB -0.098 37.858 38.000 -0.074 0.000 1.069 104 I HN 0.461 nan 8.210 nan 0.000 0.424 105 D N -0.028 120.309 120.400 -0.106 0.000 2.117 105 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 105 D C 2.380 178.609 176.300 -0.118 0.000 0.982 105 D CA 1.191 55.126 54.000 -0.108 0.000 0.828 105 D CB -0.122 40.642 40.800 -0.062 0.000 0.967 105 D HN 0.301 nan 8.370 nan 0.000 0.464 106 L N 0.735 121.902 121.223 -0.093 0.000 2.027 106 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 106 L C 2.681 179.461 176.870 -0.150 0.000 1.074 106 L CA 1.282 56.078 54.840 -0.074 0.000 0.745 106 L CB -0.799 41.248 42.059 -0.019 0.000 0.898 106 L HN 0.066 nan 8.230 nan 0.000 0.433 107 G N -0.170 108.494 108.800 -0.226 0.000 2.491 107 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 107 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 107 G C 1.757 176.319 174.900 -0.563 0.000 1.180 107 G CA 0.993 45.748 45.100 -0.575 0.000 0.774 107 G HN 0.479 nan 8.290 nan 0.000 0.562 108 A N 0.635 123.197 122.820 -0.429 0.000 1.883 108 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 108 A C 2.465 179.862 177.584 -0.311 0.000 1.186 108 A CA 1.816 53.549 52.037 -0.507 0.000 0.624 108 A CB -0.428 18.130 19.000 -0.737 0.000 0.822 108 A HN 0.380 nan 8.150 nan 0.000 0.444 109 R N -0.016 120.362 120.500 -0.203 0.000 2.075 109 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 109 R C 2.680 178.932 176.300 -0.080 0.000 1.126 109 R CA 1.616 57.664 56.100 -0.086 0.000 0.963 109 R CB -0.435 29.835 30.300 -0.051 0.000 0.858 109 R HN 0.752 nan 8.270 nan 0.000 0.435 110 S N 0.380 116.003 115.700 -0.127 0.000 2.382 110 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 110 S C 2.120 176.655 174.600 -0.109 0.000 1.027 110 S CA 1.310 59.453 58.200 -0.095 0.000 0.991 110 S CB -0.492 62.659 63.200 -0.082 0.000 0.823 110 S HN 0.063 nan 8.310 nan 0.000 0.469 111 V N 3.112 122.917 119.914 -0.182 0.000 2.427 111 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 111 V C 2.471 178.492 176.094 -0.121 0.000 1.051 111 V CA 1.776 63.989 62.300 -0.146 0.000 1.048 111 V CB -1.061 30.661 31.823 -0.168 0.000 0.666 111 V HN 0.488 nan 8.190 nan 0.000 0.456 112 N N 0.349 119.011 118.700 -0.064 0.000 2.149 112 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 112 N C 1.903 177.375 175.510 -0.064 0.000 1.019 112 N CA 1.984 55.014 53.050 -0.032 0.000 0.857 112 N CB -0.646 37.958 38.487 0.195 0.000 0.997 112 N HN 0.464 nan 8.380 nan 0.000 0.426 113 T N 0.990 115.530 114.554 -0.024 0.000 2.684 113 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 113 T C 2.164 176.842 174.700 -0.036 0.000 1.036 113 T CA 1.643 63.738 62.100 -0.008 0.000 1.148 113 T CB -0.481 68.388 68.868 0.001 0.000 0.863 113 T HN 0.292 nan 8.240 nan 0.000 0.436 114 V N 0.209 120.084 119.914 -0.065 0.000 2.548 114 V HA 0.047 4.167 4.120 -0.000 0.000 0.249 114 V C 2.231 178.259 176.094 -0.110 0.000 1.055 114 V CA 1.220 63.483 62.300 -0.061 0.000 1.065 114 V CB -1.056 30.742 31.823 -0.042 0.000 0.681 114 V HN 0.442 nan 8.190 nan 0.000 0.462 115 L N -0.113 120.967 121.223 -0.238 0.000 2.093 115 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 115 L C 3.019 179.723 176.870 -0.277 0.000 1.085 115 L CA 2.144 56.737 54.840 -0.411 0.000 0.755 115 L CB -0.607 40.880 42.059 -0.954 0.000 0.904 115 L HN 0.335 nan 8.230 nan 0.000 0.435 116 R N 0.539 120.957 120.500 -0.137 0.000 2.075 116 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 116 R C 1.293 177.640 176.300 0.078 0.000 1.126 116 R CA 0.617 56.782 56.100 0.109 0.000 0.963 116 R CB -0.106 30.294 30.300 0.166 0.000 0.858 116 R HN 0.162 nan 8.270 nan 0.000 0.435 120 L N 1.099 122.413 121.223 0.152 0.000 2.109 120 L HA 0.235 4.575 4.340 -0.000 0.000 0.207 120 L C 2.586 179.524 176.870 0.113 0.000 1.086 120 L CA 2.568 57.487 54.840 0.132 0.000 0.760 120 L CB -0.510 41.610 42.059 0.103 0.000 0.910 120 L HN 0.541 nan 8.230 nan 0.000 0.437 121 A N -1.469 121.408 122.820 0.094 0.000 1.902 121 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 121 A C 2.398 180.038 177.584 0.094 0.000 1.181 121 A CA 1.786 53.863 52.037 0.068 0.000 0.623 121 A CB -1.071 17.959 19.000 0.050 0.000 0.818 121 A HN 0.694 nan 8.150 nan 0.000 0.443 122 H N -0.505 118.591 119.070 0.043 0.000 2.321 122 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 122 H C 2.104 177.448 175.328 0.025 0.000 1.087 122 H CA 2.100 58.164 56.048 0.027 0.000 1.319 122 H CB -0.017 29.779 29.762 0.056 0.000 1.379 122 H HN 0.523 nan 8.280 nan 0.000 0.501 123 E N 0.030 120.263 120.200 0.056 0.000 2.058 123 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 123 E C 2.460 178.953 176.600 -0.179 0.000 0.997 123 E CA 1.572 57.989 56.400 0.027 0.000 0.801 123 E CB -0.571 29.232 29.700 0.171 0.000 0.746 123 E HN 0.528 nan 8.360 nan 0.000 0.450 124 H N 0.154 119.099 119.070 -0.208 0.000 2.321 124 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 124 H C 1.700 176.836 175.328 -0.320 0.000 1.087 124 H CA 1.719 57.602 56.048 -0.276 0.000 1.319 124 H CB 0.282 29.951 29.762 -0.156 0.000 1.379 124 H HN 0.185 nan 8.280 nan 0.000 0.501 125 E N 0.226 120.343 120.200 -0.140 0.000 2.085 125 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 125 E C 2.692 179.032 176.600 -0.434 0.000 0.994 125 E CA 0.935 57.197 56.400 -0.229 0.000 0.801 125 E CB -0.634 28.956 29.700 -0.182 0.000 0.743 125 E HN 0.474 nan 8.360 nan 0.000 0.453 126 C N 0.773 119.741 119.300 -0.553 0.000 2.432 126 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 126 C C 2.906 177.648 174.990 -0.413 0.000 1.249 126 C CA 0.888 59.547 59.018 -0.598 0.000 1.725 126 C CB -1.067 26.485 27.740 -0.314 0.000 2.028 126 C HN 0.503 nan 8.230 nan 0.000 0.477 127 A N -0.297 122.049 122.820 -0.790 0.000 1.933 127 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 127 A C 2.126 179.402 177.584 -0.513 0.000 1.175 127 A CA 1.468 52.878 52.037 -1.044 0.000 0.628 127 A CB -0.513 17.536 19.000 -1.586 0.000 0.814 127 A HN 0.612 nan 8.150 nan 0.000 0.444 128 Q N -0.239 119.268 119.800 -0.488 0.000 2.181 128 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 128 Q C 2.002 177.909 176.000 -0.155 0.000 0.980 128 Q CA 1.401 57.019 55.803 -0.308 0.000 0.862 128 Q CB -0.385 28.189 28.738 -0.275 0.000 0.905 128 Q HN 0.809 nan 8.270 nan 0.000 0.429 129 I N -0.519 119.966 120.570 -0.142 0.000 2.385 129 I HA -0.090 4.080 4.170 -0.000 0.000 0.244 129 I C 2.186 178.418 176.117 0.191 0.000 1.089 129 I CA 0.733 62.023 61.300 -0.016 0.000 1.410 129 I CB -0.403 37.533 38.000 -0.106 0.000 1.117 129 I HN 0.003 nan 8.210 nan 0.000 0.429 130 A N 0.944 123.957 122.820 0.322 0.000 1.972 130 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 130 A C 2.052 179.889 177.584 0.422 0.000 1.169 130 A CA 1.302 53.616 52.037 0.462 0.000 0.635 130 A CB -0.655 18.488 19.000 0.238 0.000 0.810 130 A HN 0.429 nan 8.150 nan 0.000 0.446 131 L N -0.082 121.279 121.223 0.229 0.000 2.653 131 L HA 0.128 4.468 4.340 -0.000 0.000 0.231 131 L C -0.073 176.904 176.870 0.178 0.000 1.153 131 L CA -0.229 54.730 54.840 0.198 0.000 0.933 131 L CB -0.076 42.031 42.059 0.080 0.000 1.175 131 L HN 0.204 nan 8.230 nan 0.000 0.473 132 D N 1.771 122.308 120.400 0.227 0.000 2.380 132 D HA 0.138 4.778 4.640 -0.000 0.000 0.230 132 D C -1.490 174.973 176.300 0.271 0.000 1.154 132 D CA -2.158 51.941 54.000 0.165 0.000 0.859 132 D CB 1.684 42.538 40.800 0.090 0.000 1.045 132 D HN -0.067 nan 8.370 nan 0.000 0.495 133 P HA -0.043 nan 4.420 nan 0.000 0.226 133 P C 0.999 178.428 177.300 0.215 0.000 1.153 133 P CA 0.389 63.636 63.100 0.244 0.000 0.777 133 P CB 0.205 31.967 31.700 0.103 0.000 0.794 134 A N 0.805 123.702 122.820 0.128 0.000 2.070 134 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 134 A C 2.066 179.681 177.584 0.051 0.000 1.159 134 A CA 1.268 53.350 52.037 0.075 0.000 0.656 134 A CB -0.936 18.089 19.000 0.041 0.000 0.800 134 A HN 0.181 nan 8.150 nan 0.000 0.453 135 K N -1.545 118.874 120.400 0.032 0.000 2.444 135 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 135 K C -0.917 175.498 176.600 -0.308 0.000 1.024 135 K CA 0.169 56.366 56.287 -0.150 0.000 1.077 135 K CB 0.085 32.437 32.500 -0.247 0.000 0.833 135 K HN 0.604 nan 8.250 nan 0.000 0.517 136 Y N 0.927 121.273 120.300 0.077 0.000 2.485 136 Y HA 0.135 4.685 4.550 -0.000 0.000 0.345 136 Y C 0.372 176.298 175.900 0.044 0.000 0.998 136 Y CA -1.956 56.185 58.100 0.069 0.000 1.059 136 Y CB 0.841 39.346 38.460 0.075 0.000 1.234 136 Y HN 0.030 nan 8.280 nan 0.000 0.461 137 N N 0.696 119.514 118.700 0.196 0.000 2.424 137 N HA 0.200 4.939 4.740 -0.000 0.000 0.257 137 N C 0.787 176.385 175.510 0.146 0.000 1.250 137 N CA 0.144 53.277 53.050 0.139 0.000 0.946 137 N CB 0.827 39.377 38.487 0.104 0.000 1.175 137 N HN 0.771 nan 8.380 nan 0.000 0.477 138 A N 0.292 123.170 122.820 0.097 0.000 1.978 138 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 138 A C 1.236 178.847 177.584 0.045 0.000 1.170 138 A CA 1.623 53.693 52.037 0.056 0.000 0.636 138 A CB -0.621 18.406 19.000 0.045 0.000 0.810 138 A HN 0.775 nan 8.150 nan 0.000 0.448 139 D N -1.222 119.244 120.400 0.110 0.000 2.363 139 D HA -0.030 4.610 4.640 -0.000 0.000 0.226 139 D C 0.553 176.866 176.300 0.022 0.000 1.020 139 D CA 0.638 54.698 54.000 0.101 0.000 0.892 139 D CB -0.224 40.674 40.800 0.164 0.000 0.900 139 D HN 0.642 nan 8.370 nan 0.000 0.531 140 H N 0.239 119.257 119.070 -0.087 0.000 2.512 140 H HA 0.176 4.732 4.556 -0.000 0.000 0.276 140 H C 0.069 174.876 175.328 -0.869 0.000 1.126 140 H CA 0.009 55.898 56.048 -0.266 0.000 1.060 140 H CB 0.813 30.620 29.762 0.076 0.000 1.646 140 H HN 0.191 nan 8.280 nan 0.000 0.571 141 K N -0.228 119.700 120.400 -0.788 0.000 2.597 141 K HA 0.520 4.839 4.320 -0.000 0.000 0.282 141 K C -1.258 175.071 176.600 -0.451 0.000 0.975 141 K CA -0.943 54.887 56.287 -0.761 0.000 0.867 141 K CB 2.375 34.650 32.500 -0.376 0.000 1.465 141 K HN -0.035 nan 8.250 nan 0.000 0.417 142 V N -2.312 117.414 119.914 -0.313 0.000 3.114 142 V HA 0.671 4.791 4.120 -0.000 0.000 0.308 142 V C -1.443 174.597 176.094 -0.091 0.000 1.168 142 V CA -0.928 61.302 62.300 -0.117 0.000 1.015 142 V CB 1.984 33.800 31.823 -0.012 0.000 1.050 142 V HN 0.912 nan 8.190 nan 0.000 0.433 143 K N 2.751 123.123 120.400 -0.048 0.000 2.483 143 K HA 0.669 4.989 4.320 -0.000 0.000 0.256 143 K C -1.278 175.312 176.600 -0.017 0.000 0.961 143 K CA -0.694 55.571 56.287 -0.037 0.000 0.873 143 K CB 1.442 33.927 32.500 -0.024 0.000 1.107 143 K HN 0.851 nan 8.250 nan 0.000 0.432 144 L N 4.782 125.991 121.223 -0.024 0.000 2.290 144 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 144 L C -0.514 176.363 176.870 0.012 0.000 1.078 144 L CA -0.900 53.944 54.840 0.007 0.000 0.815 144 L CB 1.219 43.278 42.059 0.001 0.000 1.162 144 L HN 0.319 nan 8.230 nan 0.000 0.435 145 V N 2.527 122.458 119.914 0.028 0.000 2.680 145 V HA 0.741 4.861 4.120 -0.000 0.000 0.309 145 V C 0.786 176.904 176.094 0.039 0.000 1.052 145 V CA 0.093 62.408 62.300 0.026 0.000 0.908 145 V CB 1.211 33.046 31.823 0.020 0.000 1.001 145 V HN 1.046 nan 8.190 nan 0.000 0.431 146 G N 4.164 112.986 108.800 0.036 0.000 2.622 146 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.307 146 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.307 146 G C 1.146 176.080 174.900 0.056 0.000 1.226 146 G CA 0.943 46.066 45.100 0.039 0.000 0.997 146 G HN 1.629 nan 8.290 nan 0.000 0.551 147 S N 0.651 116.384 115.700 0.055 0.000 2.603 147 S HA 0.381 4.851 4.470 -0.000 0.000 0.229 147 S C 2.272 176.933 174.600 0.103 0.000 0.972 147 S CA 1.322 59.563 58.200 0.069 0.000 0.935 147 S CB 0.002 63.232 63.200 0.050 0.000 0.769 147 S HN 1.901 nan 8.310 nan 0.000 0.536 148 A N 1.522 124.406 122.820 0.107 0.000 2.067 148 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 148 A C 1.290 179.013 177.584 0.233 0.000 1.156 148 A CA -0.127 51.998 52.037 0.146 0.000 0.683 148 A CB -0.240 18.825 19.000 0.108 0.000 0.808 148 A HN 0.511 nan 8.150 nan 0.000 0.455 149 R N -0.989 119.624 120.500 0.188 0.000 2.590 149 R HA -0.000 4.340 4.340 -0.000 0.000 0.274 149 R C 0.083 176.620 176.300 0.395 0.000 1.061 149 R CA -0.382 55.848 56.100 0.217 0.000 1.081 149 R CB 0.187 30.555 30.300 0.113 0.000 0.984 149 R HN 0.551 nan 8.270 nan 0.000 0.448 150 W N 0.997 122.363 121.300 0.111 0.000 2.611 150 W HA -0.083 4.577 4.660 -0.000 0.000 0.251 150 W C 1.984 178.627 176.519 0.206 0.000 1.265 150 W CA 1.031 58.492 57.345 0.194 0.000 1.295 150 W CB -0.869 28.689 29.460 0.163 0.000 1.129 150 W HN 0.670 nan 8.180 nan 0.000 0.630 151 T N -3.716 111.032 114.554 0.324 0.000 3.035 151 T HA -0.006 4.344 4.350 -0.000 0.000 0.268 151 T C 1.137 175.888 174.700 0.086 0.000 1.109 151 T CA 0.635 62.840 62.100 0.175 0.000 1.119 151 T CB -0.110 68.823 68.868 0.109 0.000 0.900 151 T HN -0.057 nan 8.240 nan 0.000 0.503 152 S N 2.694 118.456 115.700 0.103 0.000 2.513 152 S HA 0.324 4.794 4.470 -0.000 0.000 0.276 152 S C -1.507 173.039 174.600 -0.089 0.000 1.254 152 S CA -1.772 56.445 58.200 0.028 0.000 1.053 152 S CB 1.344 64.587 63.200 0.070 0.000 0.958 152 S HN 0.075 nan 8.310 nan 0.000 0.491 153 P HA -0.006 nan 4.420 nan 0.000 0.226 153 P C 0.133 177.366 177.300 -0.111 0.000 1.153 153 P CA 0.810 63.737 63.100 -0.289 0.000 0.777 153 P CB 0.078 31.685 31.700 -0.154 0.000 0.794 154 D N -0.347 120.048 120.400 -0.009 0.000 2.340 154 D HA 0.004 4.644 4.640 -0.000 0.000 0.220 154 D C 1.109 177.473 176.300 0.107 0.000 1.039 154 D CA 0.397 54.426 54.000 0.049 0.000 0.866 154 D CB 0.086 40.907 40.800 0.036 0.000 0.913 154 D HN 0.283 nan 8.370 nan 0.000 0.523 155 S N 0.083 115.896 115.700 0.188 0.000 2.645 155 S HA 0.262 4.732 4.470 -0.000 0.000 0.266 155 S C -0.001 174.692 174.600 0.154 0.000 1.258 155 S CA -0.606 57.728 58.200 0.223 0.000 0.990 155 S CB 2.106 65.499 63.200 0.323 0.000 0.967 155 S HN -0.127 nan 8.310 nan 0.000 0.556 156 D N 0.430 120.818 120.400 -0.020 0.000 2.468 156 D HA 0.398 5.038 4.640 -0.000 0.000 0.272 156 D C -2.152 173.948 176.300 -0.334 0.000 1.221 156 D CA -2.084 51.815 54.000 -0.168 0.000 0.860 156 D CB 1.182 41.941 40.800 -0.067 0.000 1.190 156 D HN 0.143 nan 8.370 nan 0.000 0.509 157 P HA -0.123 nan 4.420 nan 0.000 0.216 157 P C 1.376 178.296 177.300 -0.633 0.000 1.153 157 P CA 1.260 63.667 63.100 -1.155 0.000 0.858 157 P CB 0.394 31.054 31.700 -1.733 0.000 0.789 158 T N -0.397 113.947 114.554 -0.349 0.000 2.746 158 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 158 T C 1.793 176.350 174.700 -0.238 0.000 1.039 158 T CA 1.735 63.724 62.100 -0.185 0.000 1.142 158 T CB -0.502 68.406 68.868 0.067 0.000 0.866 158 T HN 0.091 nan 8.240 nan 0.000 0.444 159 K N 1.473 121.767 120.400 -0.177 0.000 2.057 159 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 159 K C 1.821 178.328 176.600 -0.154 0.000 1.049 159 K CA 1.493 57.700 56.287 -0.135 0.000 0.931 159 K CB -0.511 31.939 32.500 -0.083 0.000 0.714 159 K HN 0.177 nan 8.250 nan 0.000 0.440 160 D N -0.228 120.094 120.400 -0.130 0.000 2.097 160 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 160 D C 1.936 178.104 176.300 -0.220 0.000 0.989 160 D CA 1.455 55.416 54.000 -0.064 0.000 0.827 160 D CB -0.276 40.631 40.800 0.178 0.000 0.966 160 D HN 0.065 nan 8.370 nan 0.000 0.456 161 V N 1.645 121.342 119.914 -0.361 0.000 2.427 161 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 161 V C 2.352 178.178 176.094 -0.447 0.000 1.051 161 V CA 1.430 63.414 62.300 -0.527 0.000 1.048 161 V CB -0.312 30.902 31.823 -1.016 0.000 0.666 161 V HN 0.113 nan 8.190 nan 0.000 0.456 162 E N 0.044 120.035 120.200 -0.350 0.000 2.106 162 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 162 E C 2.346 178.776 176.600 -0.283 0.000 0.984 162 E CA 1.633 57.878 56.400 -0.258 0.000 0.806 162 E CB -0.642 28.957 29.700 -0.168 0.000 0.750 162 E HN 0.565 nan 8.360 nan 0.000 0.458 163 T N 1.516 115.894 114.554 -0.292 0.000 2.720 163 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 163 T C 1.955 176.309 174.700 -0.576 0.000 1.037 163 T CA 1.623 63.536 62.100 -0.311 0.000 1.144 163 T CB -0.224 68.519 68.868 -0.209 0.000 0.864 163 T HN 0.284 nan 8.240 nan 0.000 0.444 164 A N 1.677 123.954 122.820 -0.905 0.000 1.877 164 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 164 A C 2.264 179.359 177.584 -0.815 0.000 1.186 164 A CA 1.676 52.772 52.037 -1.569 0.000 0.620 164 A CB -0.463 17.738 19.000 -1.332 0.000 0.822 164 A HN 0.459 nan 8.150 nan 0.000 0.443 165 K N -0.340 119.748 120.400 -0.520 0.000 2.032 165 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 165 K C 2.030 178.470 176.600 -0.267 0.000 1.048 165 K CA 1.809 57.898 56.287 -0.330 0.000 0.927 165 K CB -0.222 32.133 32.500 -0.240 0.000 0.712 165 K HN 0.638 nan 8.250 nan 0.000 0.441 166 E N 0.400 120.444 120.200 -0.260 0.000 2.077 166 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 166 E C 2.091 178.577 176.600 -0.189 0.000 0.989 166 E CA 0.998 57.285 56.400 -0.189 0.000 0.800 166 E CB -0.141 29.462 29.700 -0.163 0.000 0.746 166 E HN 0.336 nan 8.360 nan 0.000 0.452 167 A N 1.310 123.970 122.820 -0.267 0.000 1.892 167 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 167 A C 2.201 179.656 177.584 -0.215 0.000 1.188 167 A CA 1.459 53.333 52.037 -0.271 0.000 0.631 167 A CB -0.696 18.094 19.000 -0.349 0.000 0.822 167 A HN 0.155 nan 8.150 nan 0.000 0.447 168 I N -0.534 119.916 120.570 -0.200 0.000 2.202 168 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 168 I C 2.969 179.033 176.117 -0.089 0.000 1.091 168 I CA 0.996 62.259 61.300 -0.061 0.000 1.368 168 I CB -0.395 37.542 38.000 -0.105 0.000 1.058 168 I HN 0.344 nan 8.210 nan 0.000 0.410 169 A N 0.492 123.241 122.820 -0.118 0.000 1.933 169 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 169 A C 1.893 179.429 177.584 -0.080 0.000 1.175 169 A CA 1.987 53.961 52.037 -0.106 0.000 0.628 169 A CB -0.520 18.419 19.000 -0.101 0.000 0.814 169 A HN 0.362 nan 8.150 nan 0.000 0.444 170 D N -0.464 119.898 120.400 -0.064 0.000 2.277 170 D HA -0.005 4.635 4.640 -0.000 0.000 0.208 170 D C 2.014 178.311 176.300 -0.005 0.000 0.962 170 D CA 1.217 55.197 54.000 -0.034 0.000 0.865 170 D CB -0.016 40.766 40.800 -0.030 0.000 0.939 170 D HN 0.400 nan 8.370 nan 0.000 0.510 171 S N 0.348 116.052 115.700 0.007 0.000 2.421 171 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 171 S C 2.021 176.590 174.600 -0.051 0.000 1.035 171 S CA 0.225 58.445 58.200 0.033 0.000 0.953 171 S CB 0.328 63.610 63.200 0.138 0.000 0.810 171 S HN 0.447 nan 8.310 nan 0.000 0.497 172 I N -1.508 118.967 120.570 -0.158 0.000 4.139 172 I HA 0.489 4.659 4.170 -0.000 0.000 0.335 172 I C 0.802 176.843 176.117 -0.127 0.000 1.327 172 I CA 0.041 61.181 61.300 -0.268 0.000 1.112 172 I CB -0.221 37.318 38.000 -0.769 0.000 1.058 172 I HN 0.268 nan 8.210 nan 0.000 0.396 176 P HA 0.113 nan 4.420 nan 0.000 0.268 176 P C 0.204 177.515 177.300 0.018 0.000 1.205 176 P CA 0.000 63.102 63.100 0.004 0.000 0.771 176 P CB 0.607 32.217 31.700 -0.150 0.000 0.858 177 N N 0.953 119.673 118.700 0.034 0.000 2.170 177 N HA 0.068 4.808 4.740 -0.000 0.000 0.222 177 N C -0.009 175.499 175.510 -0.004 0.000 1.218 177 N CA -0.097 52.965 53.050 0.021 0.000 0.889 177 N CB 0.482 38.996 38.487 0.045 0.000 1.083 177 N HN 0.183 nan 8.380 nan 0.000 0.520 178 R N 0.556 121.045 120.500 -0.019 0.000 2.538 178 R HA 0.441 4.781 4.340 -0.000 0.000 0.292 178 R C -1.325 174.995 176.300 0.034 0.000 1.008 178 R CA -0.635 55.490 56.100 0.040 0.000 0.896 178 R CB 2.065 32.447 30.300 0.138 0.000 1.187 178 R HN 0.156 nan 8.270 nan 0.000 0.440 182 S N 1.139 116.859 115.700 0.034 0.000 2.589 182 S HA 0.256 4.726 4.470 -0.000 0.000 0.265 182 S C 0.962 175.611 174.600 0.082 0.000 1.342 182 S CA -0.255 57.989 58.200 0.072 0.000 1.005 182 S CB 1.746 65.015 63.200 0.114 0.000 0.909 182 S HN 0.771 nan 8.310 nan 0.000 0.555 183 R N 1.472 122.028 120.500 0.094 0.000 2.103 183 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 183 R C 2.070 178.435 176.300 0.109 0.000 1.142 183 R CA 2.079 58.236 56.100 0.094 0.000 0.960 183 R CB -0.540 29.815 30.300 0.092 0.000 0.858 183 R HN 0.811 nan 8.270 nan 0.000 0.439 184 K N -0.518 119.945 120.400 0.104 0.000 2.057 184 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 184 K C 2.100 178.780 176.600 0.133 0.000 1.049 184 K CA 1.475 57.826 56.287 0.107 0.000 0.931 184 K CB -0.224 32.323 32.500 0.079 0.000 0.714 184 K HN 0.299 nan 8.250 nan 0.000 0.440 185 A N 1.400 124.286 122.820 0.110 0.000 1.898 185 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 185 A C 2.089 179.862 177.584 0.313 0.000 1.181 185 A CA 1.082 53.215 52.037 0.160 0.000 0.620 185 A CB -0.501 18.489 19.000 -0.017 0.000 0.819 185 A HN 0.234 nan 8.150 nan 0.000 0.442 186 L N 0.141 121.504 121.223 0.233 0.000 2.046 186 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 186 L C 2.457 179.451 176.870 0.207 0.000 1.077 186 L CA 2.606 57.579 54.840 0.221 0.000 0.747 186 L CB -0.837 41.306 42.059 0.141 0.000 0.896 186 L HN 0.289 nan 8.230 nan 0.000 0.432 187 S N -0.124 115.696 115.700 0.200 0.000 2.370 187 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 187 S C 2.093 176.897 174.600 0.339 0.000 1.033 187 S CA 1.161 59.503 58.200 0.237 0.000 1.011 187 S CB -0.646 62.690 63.200 0.227 0.000 0.852 187 S HN 0.697 nan 8.310 nan 0.000 0.457 188 A N 0.489 123.508 122.820 0.332 0.000 1.902 188 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 188 A C 2.409 180.224 177.584 0.385 0.000 1.181 188 A CA 1.533 53.798 52.037 0.381 0.000 0.623 188 A CB -1.259 17.995 19.000 0.422 0.000 0.818 188 A HN 0.622 nan 8.150 nan 0.000 0.443 189 C N -0.452 119.058 119.300 0.350 0.000 2.429 189 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 189 C C 2.627 177.696 174.990 0.131 0.000 1.262 189 C CA 1.272 60.427 59.018 0.228 0.000 1.733 189 C CB -1.051 26.821 27.740 0.220 0.000 2.010 189 C HN 0.595 nan 8.230 nan 0.000 0.483 190 K N -0.710 119.742 120.400 0.086 0.000 2.283 190 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 190 K C 1.201 177.696 176.600 -0.175 0.000 1.048 190 K CA 1.394 57.633 56.287 -0.079 0.000 0.948 190 K CB -0.161 32.248 32.500 -0.152 0.000 0.742 190 K HN 0.602 nan 8.250 nan 0.000 0.458 191 Y N -0.797 119.553 120.300 0.085 0.000 2.449 191 Y HA 0.064 4.614 4.550 -0.000 0.000 0.254 191 Y C 0.743 176.676 175.900 0.056 0.000 1.140 191 Y CA -0.167 57.968 58.100 0.059 0.000 1.272 191 Y CB 0.218 38.708 38.460 0.051 0.000 1.114 191 Y HN 0.044 nan 8.280 nan 0.000 0.525 192 H N 3.576 122.724 119.070 0.129 0.000 2.767 192 H HA 0.052 4.608 4.556 -0.000 0.000 0.316 192 H C -1.684 173.660 175.328 0.026 0.000 1.059 192 H CA -1.823 54.267 56.048 0.071 0.000 1.461 192 H CB 1.613 31.387 29.762 0.020 0.000 1.475 192 H HN 0.073 nan 8.280 nan 0.000 0.531 193 P HA -0.127 nan 4.420 nan 0.000 0.217 193 P C 1.050 178.439 177.300 0.147 0.000 1.150 193 P CA 1.267 64.414 63.100 0.079 0.000 0.832 193 P CB 0.558 32.258 31.700 0.001 0.000 0.787 194 K N -0.219 120.372 120.400 0.318 0.000 2.026 194 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 194 K C 2.334 178.955 176.600 0.035 0.000 1.048 194 K CA 1.217 57.590 56.287 0.144 0.000 0.929 194 K CB -0.634 31.920 32.500 0.089 0.000 0.713 194 K HN 0.171 nan 8.250 nan 0.000 0.439 195 L N 0.725 121.959 121.223 0.019 0.000 2.109 195 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 195 L C 2.346 179.187 176.870 -0.048 0.000 1.086 195 L CA 0.867 55.666 54.840 -0.069 0.000 0.760 195 L CB -0.406 41.590 42.059 -0.105 0.000 0.910 195 L HN 0.151 nan 8.230 nan 0.000 0.437 196 I N 0.670 121.241 120.570 0.001 0.000 2.264 196 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 196 I C 3.114 179.216 176.117 -0.025 0.000 1.111 196 I CA 1.683 62.973 61.300 -0.017 0.000 1.382 196 I CB -0.628 37.374 38.000 0.003 0.000 1.060 196 I HN 0.383 nan 8.210 nan 0.000 0.418 197 E N 1.184 121.377 120.200 -0.012 0.000 2.150 197 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 197 E C 2.495 179.072 176.600 -0.037 0.000 0.985 197 E CA 1.602 57.991 56.400 -0.019 0.000 0.814 197 E CB -1.031 28.665 29.700 -0.007 0.000 0.752 197 E HN 0.625 nan 8.360 nan 0.000 0.466 198 R N 0.107 120.575 120.500 -0.055 0.000 2.237 198 R HA 0.510 4.850 4.340 -0.000 0.000 0.219 198 R C 1.940 178.191 176.300 -0.081 0.000 1.080 198 R CA 1.142 57.197 56.100 -0.075 0.000 0.995 198 R CB -1.739 28.497 30.300 -0.107 0.000 0.875 198 R HN 0.954 nan 8.270 nan 0.000 0.462 207 I N 4.256 124.764 120.570 -0.104 0.000 2.406 207 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 207 I C 1.063 177.117 176.117 -0.106 0.000 1.101 207 I CA 0.673 61.902 61.300 -0.119 0.000 1.334 207 I CB 0.555 38.486 38.000 -0.115 0.000 1.421 207 I HN 0.674 nan 8.210 nan 0.000 0.513 208 T N 3.121 117.607 114.554 -0.114 0.000 2.927 208 T HA 0.466 4.816 4.350 -0.000 0.000 0.286 208 T C 1.352 175.985 174.700 -0.113 0.000 1.040 208 T CA -0.806 61.238 62.100 -0.092 0.000 1.010 208 T CB 1.304 70.126 68.868 -0.076 0.000 1.177 208 T HN 0.179 nan 8.240 nan 0.000 0.546 209 I N 0.591 121.114 120.570 -0.077 0.000 2.208 209 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 209 I C 1.042 177.103 176.117 -0.092 0.000 1.097 209 I CA 1.233 62.492 61.300 -0.069 0.000 1.363 209 I CB -1.230 36.753 38.000 -0.029 0.000 1.051 209 I HN 0.697 nan 8.210 nan 0.000 0.413 213 K N 1.397 121.686 120.400 -0.186 0.000 2.002 213 K HA -0.059 4.261 4.320 -0.000 0.000 0.209 213 K C 2.048 178.615 176.600 -0.054 0.000 1.048 213 K CA 1.977 58.232 56.287 -0.053 0.000 0.930 213 K CB -0.100 32.376 32.500 -0.040 0.000 0.714 213 K HN 0.375 nan 8.250 nan 0.000 0.438 214 A N 0.857 123.617 122.820 -0.101 0.000 1.898 214 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 214 A C 2.063 179.592 177.584 -0.092 0.000 1.181 214 A CA 1.111 53.099 52.037 -0.082 0.000 0.620 214 A CB -0.550 18.395 19.000 -0.090 0.000 0.819 214 A HN 0.256 nan 8.150 nan 0.000 0.442 215 L N -1.563 119.547 121.223 -0.188 0.000 2.017 215 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 215 L C 1.952 178.791 176.870 -0.052 0.000 1.073 215 L CA 1.700 56.410 54.840 -0.216 0.000 0.745 215 L CB -0.401 41.376 42.059 -0.470 0.000 0.894 215 L HN 0.612 nan 8.230 nan 0.000 0.432 216 W N 0.088 121.344 121.300 -0.073 0.000 3.197 216 W HA 0.227 4.887 4.660 -0.000 0.000 0.274 216 W C 0.450 176.926 176.519 -0.071 0.000 1.297 216 W CA -0.085 57.213 57.345 -0.079 0.000 1.662 216 W CB -0.813 28.601 29.460 -0.078 0.000 1.106 216 W HN 0.247 nan 8.180 nan 0.000 0.663 217 E N 0.137 120.411 120.200 0.124 0.000 2.246 217 E HA -0.161 4.189 4.350 -0.000 0.000 0.211 217 E C -0.356 176.277 176.600 0.056 0.000 1.278 217 E CA 0.424 56.858 56.400 0.057 0.000 0.694 217 E CB -1.959 27.760 29.700 0.031 0.000 1.166 217 E HN 0.055 nan 8.360 nan 0.000 0.370 218 V N -2.519 117.440 119.914 0.075 0.000 2.604 218 V HA 0.304 4.424 4.120 -0.000 0.000 0.305 218 V C 1.290 177.408 176.094 0.039 0.000 1.043 218 V CA -0.402 61.930 62.300 0.053 0.000 0.888 218 V CB 2.043 33.911 31.823 0.076 0.000 0.995 218 V HN 0.290 nan 8.190 nan 0.000 0.429 219 E N 2.495 122.711 120.200 0.027 0.000 2.085 219 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 219 E C 0.635 177.245 176.600 0.017 0.000 0.994 219 E CA 1.786 58.197 56.400 0.020 0.000 0.801 219 E CB 0.323 30.036 29.700 0.021 0.000 0.743 219 E HN 0.881 nan 8.360 nan 0.000 0.453 220 E N -0.175 120.039 120.200 0.022 0.000 2.304 220 E HA 0.336 4.686 4.350 -0.000 0.000 0.277 220 E C -1.439 175.181 176.600 0.033 0.000 0.898 220 E CA -0.445 55.966 56.400 0.019 0.000 0.764 220 E CB 1.392 31.097 29.700 0.008 0.000 1.216 220 E HN 0.080 nan 8.360 nan 0.000 0.419 221 I N 4.478 125.068 120.570 0.034 0.000 2.377 221 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 221 I C -0.135 175.989 176.117 0.013 0.000 0.987 221 I CA -1.047 60.284 61.300 0.052 0.000 1.185 221 I CB 1.632 39.681 38.000 0.082 0.000 1.341 221 I HN 0.307 nan 8.210 nan 0.000 0.455 222 V N 4.712 124.619 119.914 -0.011 0.000 2.715 222 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 222 V C -0.516 175.516 176.094 -0.102 0.000 1.054 222 V CA -0.614 61.644 62.300 -0.069 0.000 0.928 222 V CB 1.858 33.610 31.823 -0.119 0.000 1.007 222 V HN 0.387 nan 8.190 nan 0.000 0.437 223 V N 3.268 123.118 119.914 -0.107 0.000 2.417 223 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 223 V C 0.991 176.983 176.094 -0.170 0.000 1.024 223 V CA 0.128 62.370 62.300 -0.097 0.000 0.861 223 V CB 1.457 33.266 31.823 -0.024 0.000 0.985 223 V HN 1.223 nan 8.190 nan 0.000 0.436 224 G N 2.130 110.787 108.800 -0.238 0.000 2.530 224 G HA2 0.385 4.345 3.960 -0.000 0.000 0.313 224 G HA3 0.385 4.345 3.960 -0.000 0.000 0.313 224 G C 0.835 175.786 174.900 0.085 0.000 0.971 224 G CA 0.452 45.384 45.100 -0.279 0.000 1.237 224 G HN 0.877 nan 8.290 nan 0.000 0.446 225 T N -0.430 114.190 114.554 0.111 0.000 3.015 225 T HA 0.425 4.775 4.350 -0.000 0.000 0.250 225 T C 1.427 176.223 174.700 0.160 0.000 1.057 225 T CA 0.520 62.692 62.100 0.120 0.000 1.066 225 T CB 0.262 69.170 68.868 0.067 0.000 0.959 225 T HN 0.658 nan 8.240 nan 0.000 0.488 226 A N 2.157 125.115 122.820 0.230 0.000 2.540 226 A HA 0.473 4.793 4.320 -0.000 0.000 0.239 226 A C 0.336 178.016 177.584 0.160 0.000 1.061 226 A CA -0.139 52.015 52.037 0.194 0.000 0.758 226 A CB -0.013 19.131 19.000 0.241 0.000 0.991 226 A HN 0.595 nan 8.150 nan 0.000 0.502 227 R N 0.519 121.087 120.500 0.113 0.000 2.803 227 R HA 0.654 4.994 4.340 -0.000 0.000 0.276 227 R C -0.838 175.560 176.300 0.162 0.000 0.978 227 R CA -0.734 55.440 56.100 0.124 0.000 0.939 227 R CB 2.111 32.462 30.300 0.083 0.000 1.179 227 R HN 0.714 nan 8.270 nan 0.000 0.472 228 V N -1.619 118.425 119.914 0.217 0.000 3.040 228 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 228 V C -0.035 176.232 176.094 0.289 0.000 1.115 228 V CA -1.352 61.087 62.300 0.233 0.000 0.998 228 V CB 1.764 33.664 31.823 0.129 0.000 1.042 228 V HN 0.904 nan 8.190 nan 0.000 0.433 229 A N 2.106 125.039 122.820 0.189 0.000 2.477 229 A HA 0.632 4.952 4.320 -0.000 0.000 0.246 229 A C 0.596 178.108 177.584 -0.120 0.000 1.078 229 A CA 0.597 52.556 52.037 -0.129 0.000 0.770 229 A CB -0.367 18.541 19.000 -0.153 0.000 1.011 229 A HN 1.686 nan 8.150 nan 0.000 0.494 230 T N 0.635 115.074 114.554 -0.191 0.000 2.876 230 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 230 T C 0.650 175.276 174.700 -0.124 0.000 1.014 230 T CA -0.038 61.998 62.100 -0.106 0.000 0.986 230 T CB 1.184 70.024 68.868 -0.048 0.000 1.021 230 T HN 1.982 nan 8.240 nan 0.000 0.458 235 S N -1.254 114.303 115.700 -0.239 0.000 3.642 235 S HA 0.943 5.413 4.470 -0.000 0.000 0.312 235 S C -0.909 173.382 174.600 -0.515 0.000 1.117 235 S CA -0.683 57.361 58.200 -0.259 0.000 1.104 235 S CB 1.599 64.784 63.200 -0.025 0.000 1.397 235 S HN 0.578 nan 8.310 nan 0.000 0.756 236 F N -0.072 119.889 119.950 0.019 0.000 2.603 236 F HA 0.809 5.336 4.527 -0.000 0.000 0.317 236 F C 0.631 176.447 175.800 0.027 0.000 1.066 236 F CA -0.361 57.653 58.000 0.023 0.000 0.941 236 F CB 2.401 41.418 39.000 0.028 0.000 1.291 236 F HN 0.988 nan 8.300 nan 0.000 0.472 237 G N 0.170 109.108 108.800 0.229 0.000 2.571 237 G HA2 0.459 4.419 3.960 -0.000 0.000 0.304 237 G HA3 0.459 4.419 3.960 -0.000 0.000 0.304 237 G C -1.896 173.083 174.900 0.131 0.000 1.314 237 G CA -0.727 44.456 45.100 0.139 0.000 0.975 237 G HN 0.416 nan 8.290 nan 0.000 0.485 238 D N 1.297 121.759 120.400 0.103 0.000 2.417 238 D HA 0.105 4.745 4.640 -0.000 0.000 0.250 238 D C 1.742 178.075 176.300 0.055 0.000 1.166 238 D CA -0.279 53.782 54.000 0.103 0.000 0.881 238 D CB 2.058 42.924 40.800 0.110 0.000 1.164 238 D HN 0.008 nan 8.370 nan 0.000 0.467 239 V N 2.157 122.090 119.914 0.032 0.000 2.407 239 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 239 V C 1.251 177.118 176.094 -0.378 0.000 1.055 239 V CA 1.336 63.525 62.300 -0.185 0.000 1.049 239 V CB -0.314 31.366 31.823 -0.238 0.000 0.662 239 V HN 0.678 nan 8.190 nan 0.000 0.455 240 W N -0.153 121.140 121.300 -0.013 0.000 3.330 240 W HA 0.536 5.196 4.660 -0.000 0.000 0.348 240 W C 1.500 178.008 176.519 -0.019 0.000 1.205 240 W CA 0.544 57.874 57.345 -0.026 0.000 1.841 240 W CB -0.578 28.873 29.460 -0.015 0.000 1.084 240 W HN 0.387 nan 8.180 nan 0.000 0.665 241 G N 2.406 111.271 108.800 0.109 0.000 2.578 241 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.275 241 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.275 241 G C -1.762 173.186 174.900 0.081 0.000 1.271 241 G CA 0.200 45.342 45.100 0.069 0.000 0.941 241 G HN 0.057 nan 8.290 nan 0.000 0.564 242 P HA 0.284 nan 4.420 nan 0.000 0.259 242 P C -0.529 176.745 177.300 -0.045 0.000 1.530 242 P CA 0.072 63.177 63.100 0.009 0.000 1.022 242 P CB 0.256 31.953 31.700 -0.006 0.000 1.514 243 D N -0.214 120.183 120.400 -0.005 0.000 2.388 243 D HA 0.375 5.015 4.640 -0.000 0.000 0.254 243 D C 0.004 176.261 176.300 -0.072 0.000 1.111 243 D CA -0.568 53.405 54.000 -0.046 0.000 0.993 243 D CB 1.611 42.437 40.800 0.043 0.000 1.118 243 D HN -0.201 nan 8.370 nan 0.000 0.502 244 V N 0.525 120.368 119.914 -0.118 0.000 2.709 244 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 244 V C -1.268 174.864 176.094 0.062 0.000 1.062 244 V CA -0.941 61.305 62.300 -0.090 0.000 0.901 244 V CB 2.346 33.975 31.823 -0.322 0.000 1.003 244 V HN 0.627 nan 8.190 nan 0.000 0.425 245 W N 5.279 126.514 121.300 -0.109 0.000 3.022 245 W HA 0.815 5.475 4.660 -0.000 0.000 0.335 245 W C -2.230 174.214 176.519 -0.127 0.000 1.133 245 W CA -0.593 56.687 57.345 -0.108 0.000 1.219 245 W CB 1.661 31.070 29.460 -0.086 0.000 1.409 245 W HN 0.441 nan 8.180 nan 0.000 0.507 246 L N 4.716 125.388 121.223 -0.919 0.000 2.370 246 L HA 1.016 5.356 4.340 -0.000 0.000 0.266 246 L C 0.276 176.068 176.870 -1.796 0.000 1.002 246 L CA -0.449 53.799 54.840 -0.986 0.000 0.818 246 L CB 2.326 44.045 42.059 -0.566 0.000 1.325 246 L HN 0.644 nan 8.230 nan 0.000 0.418 247 G N 0.022 108.043 108.800 -1.297 0.000 2.576 247 G HA2 0.340 4.300 3.960 -0.000 0.000 0.290 247 G HA3 0.340 4.300 3.960 -0.000 0.000 0.290 247 G C -2.419 172.335 174.900 -0.243 0.000 1.442 247 G CA -0.546 44.033 45.100 -0.869 0.000 0.792 247 G HN 0.295 nan 8.290 nan 0.000 0.491 248 Y N 1.312 121.524 120.300 -0.148 0.000 2.425 248 Y HA 0.586 5.136 4.550 -0.000 0.000 0.347 248 Y C -0.500 175.450 175.900 0.082 0.000 0.976 248 Y CA -0.579 57.506 58.100 -0.025 0.000 1.190 248 Y CB 1.062 39.507 38.460 -0.025 0.000 1.136 248 Y HN 0.292 nan 8.280 nan 0.000 0.517 249 V N 6.144 125.709 119.914 -0.581 0.000 2.444 249 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 249 V C 0.020 175.709 176.094 -0.675 0.000 1.022 249 V CA -1.051 60.985 62.300 -0.440 0.000 0.850 249 V CB 1.511 33.243 31.823 -0.151 0.000 0.992 249 V HN 0.834 nan 8.190 nan 0.000 0.426 250 S N 2.717 118.086 115.700 -0.552 0.000 2.563 250 S HA -0.018 4.452 4.470 -0.000 0.000 0.294 250 S C 0.815 175.341 174.600 -0.124 0.000 1.279 250 S CA -0.168 57.861 58.200 -0.284 0.000 1.069 250 S CB 0.169 63.365 63.200 -0.007 0.000 0.828 250 S HN 0.755 nan 8.310 nan 0.000 0.497 251 D N 2.783 123.152 120.400 -0.051 0.000 2.324 251 D HA 0.041 4.681 4.640 -0.000 0.000 0.235 251 D C 0.254 176.579 176.300 0.041 0.000 1.095 251 D CA 0.156 54.157 54.000 0.001 0.000 0.871 251 D CB -0.345 40.469 40.800 0.024 0.000 0.906 251 D HN 0.481 nan 8.370 nan 0.000 0.522 252 N N 2.015 120.754 118.700 0.066 0.000 2.440 252 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 252 N C -1.474 174.077 175.510 0.068 0.000 1.239 252 N CA -0.976 52.123 53.050 0.081 0.000 0.909 252 N CB 1.431 39.984 38.487 0.110 0.000 1.066 252 N HN -0.018 nan 8.380 nan 0.000 0.474 253 P HA 0.021 nan 4.420 nan 0.000 0.230 253 P C -0.752 176.577 177.300 0.047 0.000 1.158 253 P CA 0.927 64.055 63.100 0.046 0.000 0.769 253 P CB 0.374 32.096 31.700 0.036 0.000 0.807 254 D N 0.725 121.156 120.400 0.052 0.000 2.551 254 D HA 0.262 4.902 4.640 -0.000 0.000 0.294 254 D C -2.445 173.887 176.300 0.053 0.000 1.201 254 D CA -1.634 52.392 54.000 0.044 0.000 0.941 254 D CB 0.297 41.118 40.800 0.034 0.000 0.995 254 D HN 0.149 nan 8.370 nan 0.000 0.502 255 P HA 0.029 nan 4.420 nan 0.000 0.265 255 P C -0.217 177.080 177.300 -0.004 0.000 1.193 255 P CA 0.059 63.230 63.100 0.118 0.000 0.765 255 P CB 0.758 32.577 31.700 0.199 0.000 0.823 256 S N 1.829 117.481 115.700 -0.079 0.000 2.557 256 S HA 0.259 4.729 4.470 -0.000 0.000 0.291 256 S C 0.888 175.127 174.600 -0.602 0.000 1.116 256 S CA -0.711 57.343 58.200 -0.242 0.000 0.992 256 S CB 0.951 64.095 63.200 -0.094 0.000 1.028 256 S HN 0.244 nan 8.310 nan 0.000 0.484 257 V N 2.620 122.084 119.914 -0.750 0.000 3.026 257 V HA 0.035 4.155 4.120 -0.000 0.000 0.265 257 V C 1.403 177.357 176.094 -0.232 0.000 1.121 257 V CA 1.775 63.539 62.300 -0.894 0.000 1.142 257 V CB -0.966 30.341 31.823 -0.861 0.000 0.730 257 V HN 0.889 nan 8.190 nan 0.000 0.503 258 E N 0.713 120.854 120.200 -0.098 0.000 2.435 258 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 258 E C 0.924 177.674 176.600 0.249 0.000 1.029 258 E CA 0.223 56.713 56.400 0.150 0.000 0.865 258 E CB 0.234 29.975 29.700 0.069 0.000 0.833 258 E HN 0.827 nan 8.360 nan 0.000 0.510 259 E N 2.258 122.500 120.200 0.070 0.000 2.167 259 E HA 0.126 4.476 4.350 -0.000 0.000 0.284 259 E C -2.500 173.696 176.600 -0.672 0.000 1.016 259 E CA -2.903 53.407 56.400 -0.150 0.000 0.817 259 E CB 0.786 30.500 29.700 0.024 0.000 1.080 259 E HN -0.235 nan 8.360 nan 0.000 0.397 260 P HA -0.070 nan 4.420 nan 0.000 0.260 260 P C -1.104 175.765 177.300 -0.718 0.000 1.172 260 P CA 0.455 62.339 63.100 -2.027 0.000 0.760 260 P CB 0.836 31.320 31.700 -2.026 0.000 0.773 261 S N 2.376 117.887 115.700 -0.314 0.000 2.615 261 S HA 0.301 4.771 4.470 -0.000 0.000 0.268 261 S C 0.122 174.884 174.600 0.271 0.000 1.146 261 S CA -0.603 57.665 58.200 0.113 0.000 0.818 261 S CB -0.061 63.021 63.200 -0.198 0.000 1.111 261 S HN 0.262 nan 8.310 nan 0.000 0.465 262 F N 2.551 122.564 119.950 0.104 0.000 2.102 262 F HA 0.374 4.901 4.527 -0.000 0.000 0.298 262 F C 0.947 176.758 175.800 0.018 0.000 1.105 262 F CA 2.216 60.297 58.000 0.134 0.000 1.239 262 F CB -0.420 38.674 39.000 0.158 0.000 0.991 262 F HN 0.732 nan 8.300 nan 0.000 0.474 263 G N -2.394 106.204 108.800 -0.336 0.000 2.649 263 G HA2 0.492 4.452 3.960 -0.000 0.000 0.290 263 G HA3 0.492 4.452 3.960 -0.000 0.000 0.290 263 G C -2.339 172.330 174.900 -0.385 0.000 1.426 263 G CA -0.624 44.250 45.100 -0.376 0.000 0.794 263 G HN 0.044 nan 8.290 nan 0.000 0.483 264 Y N -1.221 119.292 120.300 0.355 0.000 2.597 264 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 264 Y C 0.127 176.279 175.900 0.421 0.000 1.097 264 Y CA -0.749 57.579 58.100 0.380 0.000 1.037 264 Y CB 2.548 41.238 38.460 0.384 0.000 1.305 264 Y HN 0.448 nan 8.280 nan 0.000 0.463 265 T N 2.719 117.597 114.554 0.540 0.000 2.762 265 T HA 0.242 4.592 4.350 -0.000 0.000 0.303 265 T C -0.963 173.941 174.700 0.341 0.000 0.977 265 T CA -0.384 61.943 62.100 0.379 0.000 0.961 265 T CB -0.630 68.454 68.868 0.360 0.000 0.944 265 T HN 0.196 nan 8.240 nan 0.000 0.481 266 Y N 3.303 123.591 120.300 -0.020 0.000 2.569 266 Y HA 0.285 4.835 4.550 -0.000 0.000 0.332 266 Y C 0.734 176.552 175.900 -0.136 0.000 1.120 266 Y CA -0.656 57.349 58.100 -0.159 0.000 1.416 266 Y CB 0.222 38.445 38.460 -0.395 0.000 1.210 266 Y HN 0.556 nan 8.280 nan 0.000 0.528 267 Q N 3.049 122.825 119.800 -0.041 0.000 2.359 267 Q HA 0.469 4.809 4.340 -0.000 0.000 0.274 267 Q C -1.295 174.583 176.000 -0.204 0.000 1.074 267 Q CA -0.905 54.842 55.803 -0.093 0.000 0.810 267 Q CB 1.501 30.217 28.738 -0.037 0.000 1.342 267 Q HN 0.482 nan 8.270 nan 0.000 0.427 268 I N 2.879 123.228 120.570 -0.369 0.000 2.618 268 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 268 I C 0.694 176.605 176.117 -0.343 0.000 1.146 268 I CA 0.561 61.550 61.300 -0.519 0.000 1.425 268 I CB 0.600 38.036 38.000 -0.941 0.000 1.383 268 I HN 0.824 nan 8.210 nan 0.000 0.562 269 E N 4.081 124.166 120.200 -0.192 0.000 2.465 269 E HA 0.149 4.499 4.350 -0.000 0.000 0.260 269 E C 1.099 177.711 176.600 0.019 0.000 0.980 269 E CA 0.926 57.282 56.400 -0.073 0.000 0.927 269 E CB 0.373 30.043 29.700 -0.050 0.000 0.934 269 E HN 0.884 nan 8.360 nan 0.000 0.459 270 G N 3.865 112.704 108.800 0.065 0.000 2.217 270 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 270 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 270 G C 0.045 175.072 174.900 0.212 0.000 0.990 270 G CA 0.253 45.431 45.100 0.129 0.000 0.627 270 G HN 0.775 nan 8.290 nan 0.000 0.522 271 H N 2.372 121.448 119.070 0.009 0.000 2.629 271 H HA 0.334 4.890 4.556 -0.000 0.000 0.357 271 H C -1.964 173.368 175.328 0.007 0.000 1.121 271 H CA -1.018 55.038 56.048 0.013 0.000 1.406 271 H CB 1.324 31.091 29.762 0.008 0.000 1.456 271 H HN 0.218 nan 8.280 nan 0.000 0.579 272 P HA 0.140 nan 4.420 nan 0.000 0.277 272 P C -0.740 176.524 177.300 -0.060 0.000 1.240 272 P CA -0.143 62.955 63.100 -0.003 0.000 0.798 272 P CB 1.226 32.919 31.700 -0.012 0.000 0.979 273 L N 1.692 122.812 121.223 -0.173 0.000 2.365 273 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 273 L C -0.271 176.563 176.870 -0.061 0.000 1.000 273 L CA -1.184 53.588 54.840 -0.113 0.000 0.819 273 L CB 2.321 44.272 42.059 -0.180 0.000 1.284 273 L HN 0.072 nan 8.230 nan 0.000 0.418 274 V N 1.836 121.750 119.914 0.001 0.000 2.495 274 V HA 0.347 4.467 4.120 -0.000 0.000 0.298 274 V C -0.135 176.010 176.094 0.084 0.000 1.031 274 V CA -0.737 61.591 62.300 0.047 0.000 0.871 274 V CB 1.845 33.697 31.823 0.048 0.000 0.988 274 V HN 0.718 nan 8.190 nan 0.000 0.432 275 E N 1.859 122.127 120.200 0.114 0.000 2.283 275 E HA 0.467 4.816 4.350 -0.000 0.000 0.267 275 E C -0.312 176.373 176.600 0.141 0.000 1.045 275 E CA -0.726 55.740 56.400 0.111 0.000 0.884 275 E CB 1.939 31.702 29.700 0.105 0.000 1.106 275 E HN 0.658 nan 8.360 nan 0.000 0.408 276 V N -0.016 119.957 119.914 0.099 0.000 2.872 276 V HA 0.184 4.304 4.120 -0.000 0.000 0.307 276 V C -2.029 174.058 176.094 -0.011 0.000 1.072 276 V CA -1.380 60.958 62.300 0.063 0.000 1.148 276 V CB -0.122 31.735 31.823 0.057 0.000 0.954 276 V HN 0.559 nan 8.190 nan 0.000 0.490 277 P HA 0.365 nan 4.420 nan 0.000 0.276 277 P C -1.417 175.937 177.300 0.090 0.000 1.244 277 P CA -0.063 62.814 63.100 -0.372 0.000 0.801 277 P CB 0.762 31.924 31.700 -0.897 0.000 1.006 278 Y N -1.178 119.175 120.300 0.089 0.000 2.536 278 Y HA 0.538 5.088 4.550 -0.000 0.000 0.347 278 Y C -0.931 175.021 175.900 0.086 0.000 1.000 278 Y CA -1.701 56.490 58.100 0.151 0.000 1.051 278 Y CB 1.215 39.701 38.460 0.042 0.000 1.259 278 Y HN 0.469 nan 8.280 nan 0.000 0.468 279 W N 5.865 127.059 121.300 -0.177 0.000 2.335 279 W HA 0.277 4.937 4.660 -0.000 0.000 0.306 279 W C -1.181 175.208 176.519 -0.215 0.000 1.216 279 W CA -0.264 56.684 57.345 -0.661 0.000 1.237 279 W CB 1.340 30.148 29.460 -1.086 0.000 1.243 279 W HN 0.808 nan 8.180 nan 0.000 0.493 280 D N 5.003 124.880 120.400 -0.872 0.000 2.396 280 D HA -0.018 4.622 4.640 -0.000 0.000 0.225 280 D C 0.681 176.310 176.300 -1.117 0.000 1.121 280 D CA -0.004 53.612 54.000 -0.640 0.000 0.853 280 D CB 0.776 41.337 40.800 -0.398 0.000 1.043 280 D HN 0.475 nan 8.370 nan 0.000 0.500 281 N N 3.647 121.910 118.700 -0.727 0.000 2.396 281 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 281 N C 0.982 176.315 175.510 -0.295 0.000 1.028 281 N CA 0.801 53.572 53.050 -0.466 0.000 0.893 281 N CB 0.218 38.687 38.487 -0.031 0.000 0.967 281 N HN 0.310 nan 8.380 nan 0.000 0.440 282 N N 0.138 118.687 118.700 -0.252 0.000 2.135 282 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 282 N C 1.294 176.688 175.510 -0.194 0.000 1.027 282 N CA 1.328 54.278 53.050 -0.166 0.000 0.849 282 N CB -0.546 37.870 38.487 -0.118 0.000 1.002 282 N HN 0.306 nan 8.380 nan 0.000 0.425 283 A N 0.517 123.176 122.820 -0.268 0.000 2.169 283 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 283 A C 0.342 177.733 177.584 -0.321 0.000 1.153 283 A CA 0.310 52.197 52.037 -0.249 0.000 0.756 283 A CB -0.014 18.846 19.000 -0.234 0.000 0.813 283 A HN 0.071 nan 8.150 nan 0.000 0.471 284 K N 0.133 120.216 120.400 -0.528 0.000 3.148 284 K HA -0.121 4.199 4.320 -0.000 0.000 0.267 284 K C -0.609 175.591 176.600 -0.666 0.000 0.996 284 K CA 1.048 56.959 56.287 -0.627 0.000 0.737 284 K CB -2.308 30.117 32.500 -0.125 0.000 1.308 284 K HN 0.483 nan 8.250 nan 0.000 0.470 285 S N -1.091 114.016 115.700 -0.987 0.000 2.579 285 S HA 0.580 5.050 4.470 -0.000 0.000 0.272 285 S C -0.804 173.485 174.600 -0.518 0.000 1.141 285 S CA -0.923 56.998 58.200 -0.465 0.000 0.843 285 S CB 1.218 64.281 63.200 -0.227 0.000 1.122 285 S HN 0.308 nan 8.310 nan 0.000 0.468 286 W N 2.265 123.550 121.300 -0.026 0.000 2.351 286 W HA 0.573 5.232 4.660 -0.000 0.000 0.311 286 W C -0.482 175.886 176.519 -0.251 0.000 1.168 286 W CA -0.477 56.826 57.345 -0.071 0.000 1.200 286 W CB 0.587 30.079 29.460 0.052 0.000 1.221 286 W HN 0.258 nan 8.180 nan 0.000 0.519 287 I N 4.449 124.801 120.570 -0.363 0.000 2.406 287 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 287 I C -1.030 174.821 176.117 -0.444 0.000 0.999 287 I CA -1.873 59.143 61.300 -0.473 0.000 1.124 287 I CB 0.728 38.134 38.000 -0.991 0.000 1.289 287 I HN 0.316 nan 8.210 nan 0.000 0.441 288 Y N 3.462 123.698 120.300 -0.106 0.000 2.334 288 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 288 Y C 1.063 176.961 175.900 -0.004 0.000 0.960 288 Y CA -0.721 57.364 58.100 -0.025 0.000 1.164 288 Y CB 1.764 40.216 38.460 -0.014 0.000 1.155 288 Y HN 0.669 nan 8.280 nan 0.000 0.478 289 G N 2.157 111.052 108.800 0.159 0.000 2.403 289 G HA2 0.461 4.421 3.960 -0.000 0.000 0.259 289 G HA3 0.461 4.421 3.960 -0.000 0.000 0.259 289 G C -1.067 173.887 174.900 0.091 0.000 1.244 289 G CA -0.319 44.855 45.100 0.123 0.000 0.849 289 G HN 0.450 nan 8.290 nan 0.000 0.532 290 V N 1.516 121.460 119.914 0.051 0.000 2.483 290 V HA 0.530 4.650 4.120 -0.000 0.000 0.297 290 V C -0.088 175.995 176.094 -0.018 0.000 1.027 290 V CA -0.726 61.577 62.300 0.005 0.000 0.855 290 V CB 1.840 33.658 31.823 -0.008 0.000 0.995 290 V HN 0.742 nan 8.190 nan 0.000 0.424 291 S N 2.871 118.523 115.700 -0.081 0.000 2.502 291 S HA 0.628 5.098 4.470 -0.000 0.000 0.304 291 S C -0.944 173.574 174.600 -0.137 0.000 1.097 291 S CA -0.455 57.682 58.200 -0.105 0.000 1.045 291 S CB 1.516 64.582 63.200 -0.223 0.000 1.019 291 S HN 0.857 nan 8.310 nan 0.000 0.481 292 D N 2.247 122.689 120.400 0.071 0.000 2.586 292 D HA 0.172 4.812 4.640 -0.000 0.000 0.254 292 D C -1.557 174.900 176.300 0.261 0.000 1.248 292 D CA -0.340 53.776 54.000 0.193 0.000 0.843 292 D CB 0.409 41.248 40.800 0.065 0.000 1.332 292 D HN 0.302 nan 8.370 nan 0.000 0.523 293 D N 1.853 122.522 120.400 0.449 0.000 2.325 293 D HA 0.321 4.960 4.640 -0.000 0.000 0.251 293 D C 0.292 176.605 176.300 0.021 0.000 1.196 293 D CA 0.064 54.180 54.000 0.192 0.000 0.866 293 D CB 0.781 41.711 40.800 0.216 0.000 1.101 293 D HN 0.538 nan 8.370 nan 0.000 0.476 294 N N -0.668 118.064 118.700 0.054 0.000 2.823 294 N HA 0.578 5.318 4.740 -0.000 0.000 0.251 294 N C -1.513 174.041 175.510 0.073 0.000 1.392 294 N CA -0.895 52.181 53.050 0.043 0.000 0.864 294 N CB 2.222 40.741 38.487 0.053 0.000 1.481 294 N HN 0.061 nan 8.380 nan 0.000 0.508 295 T N 0.092 114.684 114.554 0.062 0.000 3.105 295 T HA 0.524 4.874 4.350 -0.000 0.000 0.321 295 T C -3.101 171.566 174.700 -0.055 0.000 1.135 295 T CA -1.263 60.844 62.100 0.012 0.000 1.053 295 T CB 1.302 70.175 68.868 0.008 0.000 1.133 295 T HN 0.428 nan 8.240 nan 0.000 0.463 296 P HA 0.528 nan 4.420 nan 0.000 0.271 296 P C -1.533 175.556 177.300 -0.351 0.000 1.216 296 P CA -0.307 62.597 63.100 -0.328 0.000 0.776 296 P CB 0.691 31.891 31.700 -0.834 0.000 0.881 297 A N 3.337 126.022 122.820 -0.225 0.000 2.398 297 A HA 0.527 4.847 4.320 -0.000 0.000 0.301 297 A C -1.188 176.395 177.584 -0.002 0.000 1.041 297 A CA -0.789 51.095 52.037 -0.254 0.000 0.711 297 A CB 0.882 19.484 19.000 -0.663 0.000 1.240 297 A HN 0.586 nan 8.150 nan 0.000 0.420 298 L N 3.137 124.318 121.223 -0.070 0.000 2.283 298 L HA 0.344 4.684 4.340 -0.000 0.000 0.287 298 L C 1.149 177.885 176.870 -0.223 0.000 1.073 298 L CA 0.136 54.848 54.840 -0.213 0.000 0.822 298 L CB 1.225 43.137 42.059 -0.245 0.000 1.186 298 L HN 0.933 nan 8.230 nan 0.000 0.436 299 S N 2.069 117.663 115.700 -0.177 0.000 2.497 299 S HA 0.337 4.807 4.470 -0.000 0.000 0.221 299 S C 0.659 175.288 174.600 0.047 0.000 1.037 299 S CA 0.153 58.311 58.200 -0.070 0.000 0.920 299 S CB 0.571 63.869 63.200 0.163 0.000 0.800 299 S HN 0.638 nan 8.310 nan 0.000 0.505 303 A N 0.567 123.417 122.820 0.051 0.000 2.251 303 A HA 0.602 4.922 4.320 -0.000 0.000 0.209 303 A C 0.954 178.663 177.584 0.208 0.000 1.187 303 A CA 0.892 52.992 52.037 0.105 0.000 0.823 303 A CB -0.294 18.865 19.000 0.266 0.000 0.846 303 A HN 0.285 nan 8.150 nan 0.000 0.486 304 G N -2.206 106.805 108.800 0.352 0.000 2.569 304 G HA2 0.530 4.490 3.960 -0.000 0.000 0.300 304 G HA3 0.530 4.490 3.960 -0.000 0.000 0.300 304 G C -1.624 173.389 174.900 0.188 0.000 1.269 304 G CA -0.594 44.566 45.100 0.100 0.000 0.959 304 G HN 0.197 nan 8.290 nan 0.000 0.478 305 Y N 0.186 120.172 120.300 -0.522 0.000 2.399 305 Y HA 0.527 5.077 4.550 -0.000 0.000 0.327 305 Y C -1.623 173.882 175.900 -0.658 0.000 1.111 305 Y CA -0.962 56.833 58.100 -0.508 0.000 1.047 305 Y CB 2.020 40.213 38.460 -0.446 0.000 1.259 305 Y HN 0.594 nan 8.280 nan 0.000 0.434 306 L N 7.315 128.061 121.223 -0.795 0.000 2.296 306 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 306 L C -1.307 175.364 176.870 -0.332 0.000 1.023 306 L CA -0.448 54.125 54.840 -0.445 0.000 0.812 306 L CB 0.941 42.684 42.059 -0.527 0.000 1.223 306 L HN 0.581 nan 8.230 nan 0.000 0.421 307 I N 5.011 125.508 120.570 -0.123 0.000 2.371 307 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 307 I C 0.025 176.057 176.117 -0.142 0.000 1.031 307 I CA -0.448 60.785 61.300 -0.112 0.000 1.180 307 I CB 0.777 38.718 38.000 -0.098 0.000 1.336 307 I HN 0.564 nan 8.210 nan 0.000 0.467 308 E N 5.507 125.635 120.200 -0.119 0.000 2.338 308 E HA 0.063 4.413 4.350 -0.000 0.000 0.272 308 E C -0.369 176.162 176.600 -0.114 0.000 1.029 308 E CA -0.092 56.253 56.400 -0.092 0.000 0.872 308 E CB 0.613 30.277 29.700 -0.059 0.000 1.015 308 E HN 0.503 nan 8.360 nan 0.000 0.417 309 D N 1.059 121.397 120.400 -0.104 0.000 3.041 309 D HA -0.250 4.390 4.640 -0.000 0.000 0.220 309 D C 0.873 177.084 176.300 -0.148 0.000 1.157 309 D CA 0.969 54.914 54.000 -0.091 0.000 0.876 309 D CB -1.455 39.316 40.800 -0.049 0.000 1.107 309 D HN 0.575 nan 8.370 nan 0.000 0.422 310 A N 0.409 123.044 122.820 -0.308 0.000 1.917 310 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 310 A C 2.334 179.767 177.584 -0.252 0.000 1.182 310 A CA 2.240 53.933 52.037 -0.573 0.000 0.633 310 A CB -0.576 17.661 19.000 -1.272 0.000 0.819 310 A HN 0.441 nan 8.150 nan 0.000 0.448 311 G N -1.228 107.485 108.800 -0.146 0.000 3.088 311 G HA2 0.398 4.358 3.960 -0.000 0.000 0.212 311 G HA3 0.398 4.358 3.960 -0.000 0.000 0.212 311 G C 0.404 175.322 174.900 0.030 0.000 1.173 311 G CA -0.350 44.752 45.100 0.004 0.000 0.779 311 G HN 0.371 nan 8.290 nan 0.000 0.540 312 L N 0.846 122.075 121.223 0.009 0.000 2.399 312 L HA 0.313 4.653 4.340 -0.000 0.000 0.266 312 L C -2.002 174.890 176.870 0.037 0.000 1.114 312 L CA -2.104 52.748 54.840 0.021 0.000 0.804 312 L CB 1.247 43.311 42.059 0.008 0.000 1.146 312 L HN -0.128 nan 8.230 nan 0.000 0.451 313 P HA -0.049 nan 4.420 nan 0.000 0.265 313 P C 0.002 177.320 177.300 0.031 0.000 1.187 313 P CA 0.110 63.227 63.100 0.028 0.000 0.766 313 P CB 0.727 32.436 31.700 0.015 0.000 0.820 314 A N 2.569 125.410 122.820 0.035 0.000 1.969 314 A HA 0.243 4.563 4.320 -0.000 0.000 0.218 314 A C 1.025 178.624 177.584 0.025 0.000 1.169 314 A CA 2.030 54.089 52.037 0.037 0.000 0.635 314 A CB -0.615 18.409 19.000 0.039 0.000 0.810 314 A HN 0.680 nan 8.150 nan 0.000 0.445 315 A N 0.000 122.830 122.820 0.017 0.000 2.254 315 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 315 A CA 0.000 52.044 52.037 0.012 0.000 0.836 315 A CB 0.000 19.006 19.000 0.010 0.000 0.831 315 A HN 0.000 nan 8.150 nan 0.000 0.486