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 3flu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLQGSLVALI TPMNQDGSIH YEQLRDLIDW HIENGTDGIV AVGTTGESAT DATA SEQUENCE LSVEEHTAVI EAVVKHVAKR VPVIAGTGAN NTVEAIALSQ AAEKAGADYT DATA SEQUENCE LSVVPYYNKP SQEGIYQHFK TIAEATSIPM IIYNVPGRTV VSMTNDTILR DATA SEQUENCE LAEIPNIVGV KEASGNIGSN IELINRAPEG FVVLSGDDHT ALPFMLCGGH DATA SEQUENCE GVITVAANAA PKLFADMCRA ALQGDIALAR ELNDRLIPIY DTMFCEPSPA DATA SEQUENCE APKWAVSALG RCEPHVRLPL VPLTENGQAK VRAALKASGQ L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 L N 3.211 124.369 121.223 -0.109 0.000 2.559 2 L HA 0.060 4.400 4.340 0.000 0.000 0.282 2 L C -0.049 176.777 176.870 -0.074 0.000 1.232 2 L CA 0.565 55.309 54.840 -0.160 0.000 0.885 2 L CB 0.002 41.847 42.059 -0.358 0.000 1.131 2 L HN 0.720 nan 8.230 nan 0.000 0.498 3 Q N 2.297 122.078 119.800 -0.032 0.000 2.575 3 Q HA 0.776 5.117 4.340 0.000 0.000 0.290 3 Q C -0.191 175.819 176.000 0.017 0.000 0.963 3 Q CA -0.182 55.637 55.803 0.026 0.000 0.783 3 Q CB 1.514 30.280 28.738 0.047 0.000 1.467 3 Q HN 0.733 nan 8.270 nan 0.000 0.402 4 G N 0.786 109.608 108.800 0.037 0.000 2.512 4 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 4 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 4 G C -0.442 174.495 174.900 0.063 0.000 1.199 4 G CA -0.175 44.946 45.100 0.035 0.000 0.941 4 G HN 1.458 nan 8.290 nan 0.000 0.569 5 S N 0.492 116.244 115.700 0.087 0.000 2.415 5 S HA 0.613 5.084 4.470 0.000 0.000 0.313 5 S C 0.176 174.803 174.600 0.045 0.000 1.067 5 S CA -0.551 57.751 58.200 0.170 0.000 1.099 5 S CB -0.489 62.877 63.200 0.276 0.000 0.991 5 S HN 0.714 nan 8.310 nan 0.000 0.491 6 L N 5.811 127.025 121.223 -0.015 0.000 2.297 6 L HA 0.477 4.817 4.340 0.000 0.000 0.277 6 L C 0.188 176.969 176.870 -0.149 0.000 1.040 6 L CA -0.834 53.950 54.840 -0.092 0.000 0.867 6 L CB 1.288 43.274 42.059 -0.121 0.000 1.244 6 L HN 0.367 nan 8.230 nan 0.000 0.433 7 V N 3.723 123.521 119.914 -0.194 0.000 2.529 7 V HA 0.268 4.388 4.120 0.000 0.000 0.292 7 V C 0.983 176.941 176.094 -0.228 0.000 1.028 7 V CA -0.224 61.917 62.300 -0.266 0.000 1.074 7 V CB 1.348 32.891 31.823 -0.466 0.000 0.958 7 V HN 0.834 nan 8.190 nan 0.000 0.481 8 A N 7.895 130.597 122.820 -0.197 0.000 2.906 8 A HA 0.377 4.697 4.320 0.000 0.000 0.289 8 A C -0.206 177.299 177.584 -0.131 0.000 1.675 8 A CA -0.275 51.673 52.037 -0.148 0.000 1.372 8 A CB -0.570 18.360 19.000 -0.116 0.000 1.091 8 A HN 0.918 nan 8.150 nan 0.000 0.579 9 L N 4.035 125.175 121.223 -0.137 0.000 2.410 9 L HA 0.329 4.670 4.340 0.000 0.000 0.273 9 L C 0.553 177.384 176.870 -0.065 0.000 1.152 9 L CA -0.216 54.554 54.840 -0.117 0.000 0.855 9 L CB 0.247 42.233 42.059 -0.122 0.000 1.129 9 L HN 0.645 nan 8.230 nan 0.000 0.463 10 I N 0.968 121.516 120.570 -0.037 0.000 2.892 10 I HA 0.158 4.328 4.170 0.000 0.000 0.287 10 I C -0.006 176.089 176.117 -0.036 0.000 1.205 10 I CA -0.067 61.214 61.300 -0.032 0.000 1.409 10 I CB 0.160 38.147 38.000 -0.021 0.000 1.367 10 I HN 0.550 nan 8.210 nan 0.000 0.597 11 T N 6.356 120.882 114.554 -0.046 0.000 2.832 11 T HA 0.356 4.706 4.350 0.000 0.000 0.313 11 T C -2.367 172.295 174.700 -0.062 0.000 1.035 11 T CA -1.070 60.992 62.100 -0.063 0.000 0.950 11 T CB 0.439 69.265 68.868 -0.070 0.000 0.984 11 T HN 0.527 nan 8.240 nan 0.000 0.486 12 P HA 0.296 nan 4.420 nan 0.000 0.271 12 P C -0.632 176.648 177.300 -0.033 0.000 1.216 12 P CA -0.204 62.857 63.100 -0.065 0.000 0.771 12 P CB 0.541 32.181 31.700 -0.099 0.000 0.864 13 M N 2.115 121.727 119.600 0.019 0.000 2.591 13 M HA 0.324 4.805 4.480 0.000 0.000 0.306 13 M C 0.360 176.765 176.300 0.175 0.000 1.190 13 M CA -0.707 54.636 55.300 0.071 0.000 0.889 13 M CB 1.979 34.619 32.600 0.066 0.000 1.728 13 M HN 0.178 nan 8.290 nan 0.000 0.458 14 N N 0.287 119.082 118.700 0.158 0.000 2.317 14 N HA 0.032 4.772 4.740 0.000 0.000 0.245 14 N C 0.537 176.090 175.510 0.071 0.000 1.294 14 N CA -0.299 52.857 53.050 0.175 0.000 0.924 14 N CB 0.416 38.944 38.487 0.068 0.000 1.186 14 N HN 0.668 nan 8.380 nan 0.000 0.495 15 Q N 0.382 120.104 119.800 -0.130 0.000 2.197 15 Q HA -0.243 4.098 4.340 0.000 0.000 0.207 15 Q C 0.344 176.142 176.000 -0.337 0.000 0.984 15 Q CA 1.879 57.283 55.803 -0.665 0.000 0.869 15 Q CB -0.076 28.425 28.738 -0.396 0.000 0.906 15 Q HN 0.733 nan 8.270 nan 0.000 0.426 16 D N -2.207 118.104 120.400 -0.148 0.000 2.349 16 D HA 0.060 4.700 4.640 0.000 0.000 0.224 16 D C 1.126 177.393 176.300 -0.055 0.000 1.029 16 D CA 0.895 54.842 54.000 -0.089 0.000 0.879 16 D CB 0.125 40.893 40.800 -0.052 0.000 0.906 16 D HN 0.446 nan 8.370 nan 0.000 0.528 17 G N 0.130 108.903 108.800 -0.046 0.000 2.258 17 G HA2 -0.298 3.663 3.960 0.000 0.000 0.233 17 G HA3 -0.298 3.663 3.960 0.000 0.000 0.233 17 G C 0.490 175.392 174.900 0.004 0.000 1.006 17 G CA 0.317 45.413 45.100 -0.007 0.000 0.620 17 G HN 0.881 nan 8.290 nan 0.000 0.511 18 S N 0.466 116.165 115.700 -0.002 0.000 2.573 18 S HA 0.572 5.042 4.470 0.000 0.000 0.277 18 S C 0.570 175.158 174.600 -0.021 0.000 1.346 18 S CA -0.271 57.929 58.200 -0.001 0.000 1.034 18 S CB 1.080 64.282 63.200 0.002 0.000 0.879 18 S HN 0.662 nan 8.310 nan 0.000 0.528 19 I N 2.800 123.330 120.570 -0.066 0.000 2.556 19 I HA 0.069 4.239 4.170 0.000 0.000 0.284 19 I C 0.895 176.862 176.117 -0.249 0.000 1.114 19 I CA 0.005 61.172 61.300 -0.221 0.000 1.418 19 I CB 0.318 38.046 38.000 -0.453 0.000 1.394 19 I HN 0.694 nan 8.210 nan 0.000 0.552 20 H N 7.335 126.242 119.070 -0.271 0.000 2.818 20 H HA 0.153 4.709 4.556 0.000 0.000 0.269 20 H C 0.130 175.328 175.328 -0.217 0.000 1.277 20 H CA -0.068 55.883 56.048 -0.162 0.000 1.290 20 H CB 0.312 30.020 29.762 -0.089 0.000 1.479 20 H HN 0.567 nan 8.280 nan 0.000 0.507 21 Y N 2.240 122.595 120.300 0.092 0.000 2.224 21 Y HA -0.212 4.339 4.550 0.001 0.000 0.289 21 Y C 2.534 178.472 175.900 0.063 0.000 1.146 21 Y CA 1.505 59.638 58.100 0.055 0.000 1.182 21 Y CB 0.264 38.726 38.460 0.002 0.000 0.983 21 Y HN 0.598 nan 8.280 nan 0.000 0.524 22 E N 0.475 120.837 120.200 0.270 0.000 2.051 22 E HA -0.291 4.060 4.350 0.000 0.000 0.192 22 E C 1.923 178.570 176.600 0.078 0.000 0.991 22 E CA 1.602 58.105 56.400 0.173 0.000 0.799 22 E CB -0.117 29.708 29.700 0.208 0.000 0.748 22 E HN 0.571 nan 8.360 nan 0.000 0.449 23 Q N 0.059 119.892 119.800 0.056 0.000 2.124 23 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 23 Q C 2.335 178.293 176.000 -0.071 0.000 0.977 23 Q CA 1.204 56.913 55.803 -0.156 0.000 0.850 23 Q CB -0.125 28.366 28.738 -0.412 0.000 0.901 23 Q HN 0.286 nan 8.270 nan 0.000 0.429 24 L N 0.967 122.173 121.223 -0.028 0.000 2.017 24 L HA -0.186 4.154 4.340 0.000 0.000 0.208 24 L C 2.112 178.983 176.870 0.002 0.000 1.073 24 L CA 1.773 56.607 54.840 -0.009 0.000 0.745 24 L CB -0.259 41.786 42.059 -0.024 0.000 0.894 24 L HN 0.018 nan 8.230 nan 0.000 0.432 25 R N -0.512 119.943 120.500 -0.074 0.000 2.096 25 R HA -0.148 4.192 4.340 0.000 0.000 0.235 25 R C 1.896 178.129 176.300 -0.110 0.000 1.127 25 R CA 1.484 57.401 56.100 -0.305 0.000 0.968 25 R CB -0.494 29.410 30.300 -0.659 0.000 0.861 25 R HN 0.444 nan 8.270 nan 0.000 0.440 26 D N 0.640 121.015 120.400 -0.042 0.000 2.149 26 D HA -0.081 4.559 4.640 0.000 0.000 0.201 26 D C 1.977 178.344 176.300 0.111 0.000 0.972 26 D CA 0.813 54.828 54.000 0.026 0.000 0.835 26 D CB -0.054 40.722 40.800 -0.041 0.000 0.966 26 D HN 0.149 nan 8.370 nan 0.000 0.476 27 L N 0.400 121.692 121.223 0.115 0.000 2.046 27 L HA -0.149 4.191 4.340 0.000 0.000 0.208 27 L C 2.445 179.550 176.870 0.391 0.000 1.077 27 L CA 0.684 55.692 54.840 0.279 0.000 0.747 27 L CB -0.269 41.930 42.059 0.234 0.000 0.896 27 L HN 0.034 nan 8.230 nan 0.000 0.432 28 I N -0.127 120.610 120.570 0.277 0.000 2.127 28 I HA -0.345 3.826 4.170 0.000 0.000 0.241 28 I C 2.141 178.426 176.117 0.279 0.000 1.075 28 I CA 1.460 62.928 61.300 0.279 0.000 1.334 28 I CB -0.380 37.793 38.000 0.288 0.000 1.040 28 I HN 0.284 nan 8.210 nan 0.000 0.405 29 D N -0.358 120.214 120.400 0.285 0.000 2.144 29 D HA -0.224 4.417 4.640 0.000 0.000 0.200 29 D C 1.685 178.119 176.300 0.223 0.000 0.978 29 D CA 0.986 55.123 54.000 0.228 0.000 0.833 29 D CB -0.342 40.596 40.800 0.231 0.000 0.961 29 D HN 0.452 nan 8.370 nan 0.000 0.470 30 W N 1.948 123.265 121.300 0.028 0.000 2.355 30 W HA -0.182 4.478 4.660 0.000 0.000 0.309 30 W C 2.334 178.794 176.519 -0.098 0.000 1.206 30 W CA 1.448 58.758 57.345 -0.058 0.000 1.284 30 W CB -0.634 28.752 29.460 -0.123 0.000 1.145 30 W HN 0.081 nan 8.180 nan 0.000 0.502 31 H N -0.109 118.944 119.070 -0.028 0.000 2.290 31 H HA -0.168 4.388 4.556 0.000 0.000 0.298 31 H C 2.314 177.562 175.328 -0.134 0.000 1.087 31 H CA 2.526 58.447 56.048 -0.213 0.000 1.291 31 H CB -0.777 28.928 29.762 -0.095 0.000 1.369 31 H HN 0.205 nan 8.280 nan 0.000 0.492 32 I N 0.707 121.326 120.570 0.082 0.000 2.226 32 I HA -0.230 3.941 4.170 0.000 0.000 0.245 32 I C 2.646 178.766 176.117 0.005 0.000 1.100 32 I CA 1.248 62.574 61.300 0.042 0.000 1.374 32 I CB -0.221 37.811 38.000 0.054 0.000 1.057 32 I HN 0.286 nan 8.210 nan 0.000 0.413 33 E N 0.940 121.143 120.200 0.005 0.000 2.150 33 E HA -0.203 4.147 4.350 0.000 0.000 0.193 33 E C 1.425 177.996 176.600 -0.049 0.000 0.985 33 E CA 0.961 57.360 56.400 -0.002 0.000 0.814 33 E CB 0.100 29.824 29.700 0.041 0.000 0.752 33 E HN 0.474 nan 8.360 nan 0.000 0.466 34 N N -0.695 117.926 118.700 -0.132 0.000 2.280 34 N HA 0.038 4.778 4.740 0.000 0.000 0.192 34 N C 0.568 176.008 175.510 -0.117 0.000 1.109 34 N CA 0.830 53.775 53.050 -0.174 0.000 0.855 34 N CB 1.368 39.626 38.487 -0.382 0.000 0.974 34 N HN 0.316 nan 8.380 nan 0.000 0.482 35 G N 0.651 109.410 108.800 -0.068 0.000 2.144 35 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 35 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 35 G C 0.146 175.040 174.900 -0.009 0.000 0.988 35 G CA -0.045 45.037 45.100 -0.031 0.000 0.659 35 G HN 0.247 nan 8.290 nan 0.000 0.522 36 T N 1.454 116.007 114.554 -0.001 0.000 2.905 36 T HA 0.242 4.593 4.350 0.000 0.000 0.299 36 T C 1.063 175.772 174.700 0.015 0.000 1.024 36 T CA 0.775 62.896 62.100 0.035 0.000 1.151 36 T CB 0.760 69.686 68.868 0.097 0.000 0.987 36 T HN 0.262 nan 8.240 nan 0.000 0.535 37 D N 1.638 122.045 120.400 0.010 0.000 2.348 37 D HA 0.189 4.829 4.640 0.000 0.000 0.211 37 D C 1.065 177.359 176.300 -0.010 0.000 0.998 37 D CA 0.343 54.345 54.000 0.002 0.000 0.873 37 D CB 0.575 41.378 40.800 0.006 0.000 0.925 37 D HN 0.720 nan 8.370 nan 0.000 0.524 38 G N 0.287 109.070 108.800 -0.029 0.000 2.547 38 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 38 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 38 G C -1.816 173.040 174.900 -0.073 0.000 1.471 38 G CA -0.743 44.334 45.100 -0.039 0.000 0.798 38 G HN 0.002 nan 8.290 nan 0.000 0.504 39 I N 0.714 121.247 120.570 -0.062 0.000 2.447 39 I HA 0.353 4.524 4.170 0.000 0.000 0.287 39 I C -0.310 175.763 176.117 -0.073 0.000 1.023 39 I CA -1.048 60.197 61.300 -0.092 0.000 1.083 39 I CB 2.321 40.281 38.000 -0.066 0.000 1.245 39 I HN 0.206 nan 8.210 nan 0.000 0.434 40 V N 5.888 125.739 119.914 -0.105 0.000 2.385 40 V HA 0.531 4.651 4.120 0.000 0.000 0.269 40 V C 0.570 176.622 176.094 -0.071 0.000 1.043 40 V CA -0.397 61.852 62.300 -0.085 0.000 0.906 40 V CB 1.029 32.782 31.823 -0.116 0.000 0.995 40 V HN 0.794 nan 8.190 nan 0.000 0.467 41 A N 3.993 126.789 122.820 -0.040 0.000 2.305 41 A HA 0.682 5.002 4.320 0.000 0.000 0.322 41 A C 0.495 178.048 177.584 -0.053 0.000 1.187 41 A CA -0.472 51.543 52.037 -0.036 0.000 0.825 41 A CB 1.115 20.111 19.000 -0.006 0.000 1.164 41 A HN 1.534 nan 8.150 nan 0.000 0.498 42 V N 1.479 121.341 119.914 -0.086 0.000 5.117 42 V HA -0.240 3.881 4.120 0.000 0.000 0.285 42 V C 1.168 177.198 176.094 -0.107 0.000 0.490 42 V CA 1.020 63.223 62.300 -0.160 0.000 0.728 42 V CB -2.323 29.325 31.823 -0.292 0.000 0.597 42 V HN 1.546 nan 8.190 nan 0.000 1.265 43 G N 0.024 108.793 108.800 -0.053 0.000 2.535 43 G HA2 0.419 4.379 3.960 0.000 0.000 0.282 43 G HA3 0.419 4.379 3.960 0.000 0.000 0.282 43 G C 1.018 175.929 174.900 0.019 0.000 1.350 43 G CA 0.430 45.532 45.100 0.003 0.000 1.039 43 G HN 0.425 nan 8.290 nan 0.000 0.509 44 T N 0.220 114.823 114.554 0.082 0.000 2.624 44 T HA -0.200 4.150 4.350 0.000 0.000 0.268 44 T C 2.518 177.242 174.700 0.039 0.000 1.041 44 T CA 2.231 64.375 62.100 0.074 0.000 1.159 44 T CB -0.671 68.280 68.868 0.138 0.000 0.863 44 T HN 0.457 nan 8.240 nan 0.000 0.434 45 T N 1.039 115.613 114.554 0.033 0.000 2.962 45 T HA 0.036 4.386 4.350 0.000 0.000 0.270 45 T C 2.041 176.725 174.700 -0.025 0.000 1.088 45 T CA 1.048 63.148 62.100 -0.000 0.000 1.127 45 T CB -0.534 68.321 68.868 -0.022 0.000 0.883 45 T HN 0.550 nan 8.240 nan 0.000 0.493 46 G N 0.614 109.394 108.800 -0.034 0.000 3.026 46 G HA2 0.114 4.074 3.960 0.000 0.000 0.208 46 G HA3 0.114 4.074 3.960 0.000 0.000 0.208 46 G C 0.154 175.020 174.900 -0.056 0.000 1.169 46 G CA -0.220 44.848 45.100 -0.054 0.000 0.788 46 G HN 0.570 nan 8.290 nan 0.000 0.533 47 E N -0.231 119.950 120.200 -0.032 0.000 2.389 47 E HA -0.269 4.081 4.350 0.000 0.000 0.243 47 E C 1.849 178.435 176.600 -0.023 0.000 1.154 47 E CA 0.185 56.574 56.400 -0.018 0.000 0.723 47 E CB -1.483 28.211 29.700 -0.009 0.000 1.261 47 E HN 0.630 nan 8.360 nan 0.000 0.390 48 S N -0.844 114.829 115.700 -0.044 0.000 2.392 48 S HA -0.298 4.172 4.470 0.000 0.000 0.232 48 S C 2.130 176.823 174.600 0.155 0.000 1.041 48 S CA 1.171 59.351 58.200 -0.033 0.000 1.026 48 S CB -0.200 63.007 63.200 0.011 0.000 0.845 48 S HN 0.558 nan 8.310 nan 0.000 0.465 49 A N 1.813 124.671 122.820 0.063 0.000 1.972 49 A HA -0.015 4.305 4.320 0.000 0.000 0.219 49 A C 2.410 180.031 177.584 0.061 0.000 1.169 49 A CA 1.925 53.986 52.037 0.041 0.000 0.635 49 A CB -1.098 17.881 19.000 -0.035 0.000 0.810 49 A HN 0.809 nan 8.150 nan 0.000 0.446 50 T N -3.864 110.726 114.554 0.060 0.000 3.054 50 T HA 0.475 4.825 4.350 0.000 0.000 0.255 50 T C 0.086 174.829 174.700 0.072 0.000 1.035 50 T CA -0.385 61.745 62.100 0.050 0.000 0.941 50 T CB -0.129 68.756 68.868 0.028 0.000 1.026 50 T HN -0.015 nan 8.240 nan 0.000 0.533 51 L N 3.773 125.069 121.223 0.122 0.000 2.326 51 L HA 0.508 4.848 4.340 0.000 0.000 0.278 51 L C 0.910 177.902 176.870 0.203 0.000 1.092 51 L CA -0.361 54.578 54.840 0.165 0.000 0.810 51 L CB 1.215 43.378 42.059 0.173 0.000 1.153 51 L HN 0.424 nan 8.230 nan 0.000 0.439 52 S N 2.145 117.923 115.700 0.131 0.000 2.596 52 S HA 0.141 4.611 4.470 0.000 0.000 0.260 52 S C 1.305 175.926 174.600 0.035 0.000 1.336 52 S CA -0.577 57.661 58.200 0.063 0.000 0.993 52 S CB 0.656 63.885 63.200 0.048 0.000 0.923 52 S HN 0.335 nan 8.310 nan 0.000 0.567 53 V N 1.630 121.495 119.914 -0.081 0.000 2.490 53 V HA -0.122 3.998 4.120 0.000 0.000 0.250 53 V C 2.558 178.654 176.094 0.004 0.000 1.061 53 V CA 2.284 64.496 62.300 -0.145 0.000 1.064 53 V CB -1.293 30.457 31.823 -0.121 0.000 0.670 53 V HN 0.860 nan 8.190 nan 0.000 0.461 54 E N 0.035 120.257 120.200 0.036 0.000 2.106 54 E HA -0.180 4.170 4.350 0.000 0.000 0.192 54 E C 2.205 178.871 176.600 0.109 0.000 0.984 54 E CA 1.160 57.597 56.400 0.062 0.000 0.806 54 E CB -0.201 29.527 29.700 0.047 0.000 0.750 54 E HN 0.654 nan 8.360 nan 0.000 0.458 55 E N -0.332 119.949 120.200 0.137 0.000 2.110 55 E HA -0.175 4.176 4.350 0.000 0.000 0.193 55 E C 1.949 178.678 176.600 0.214 0.000 0.988 55 E CA 0.816 57.319 56.400 0.172 0.000 0.804 55 E CB -0.147 29.644 29.700 0.152 0.000 0.745 55 E HN 0.482 nan 8.360 nan 0.000 0.458 56 H N -0.123 118.983 119.070 0.061 0.000 2.289 56 H HA -0.113 4.443 4.556 0.000 0.000 0.296 56 H C 2.238 177.605 175.328 0.066 0.000 1.091 56 H CA 1.579 57.663 56.048 0.060 0.000 1.274 56 H CB 0.017 29.812 29.762 0.056 0.000 1.364 56 H HN 0.141 nan 8.280 nan 0.000 0.490 57 T N 0.615 115.289 114.554 0.200 0.000 2.720 57 T HA -0.153 4.198 4.350 0.000 0.000 0.268 57 T C 2.277 177.045 174.700 0.113 0.000 1.037 57 T CA 1.073 63.248 62.100 0.126 0.000 1.144 57 T CB -0.400 68.520 68.868 0.087 0.000 0.864 57 T HN 0.446 nan 8.240 nan 0.000 0.444 58 A N 0.812 123.711 122.820 0.130 0.000 1.902 58 A HA -0.042 4.278 4.320 0.000 0.000 0.217 58 A C 2.579 180.291 177.584 0.214 0.000 1.181 58 A CA 1.386 53.509 52.037 0.144 0.000 0.623 58 A CB -0.921 18.195 19.000 0.193 0.000 0.818 58 A HN 0.367 nan 8.150 nan 0.000 0.443 59 V N 0.064 120.102 119.914 0.207 0.000 2.307 59 V HA -0.237 3.884 4.120 0.000 0.000 0.245 59 V C 2.413 178.581 176.094 0.123 0.000 1.045 59 V CA 1.905 64.311 62.300 0.177 0.000 1.024 59 V CB -0.698 31.164 31.823 0.065 0.000 0.651 59 V HN 0.557 nan 8.190 nan 0.000 0.449 60 I N -0.052 120.574 120.570 0.093 0.000 2.163 60 I HA -0.270 3.901 4.170 0.000 0.000 0.243 60 I C 2.591 178.755 176.117 0.079 0.000 1.085 60 I CA 1.768 63.113 61.300 0.075 0.000 1.347 60 I CB -0.410 37.633 38.000 0.073 0.000 1.044 60 I HN 0.372 nan 8.210 nan 0.000 0.408 61 E N 0.788 121.035 120.200 0.079 0.000 2.058 61 E HA -0.266 4.084 4.350 0.000 0.000 0.194 61 E C 2.354 178.999 176.600 0.076 0.000 0.997 61 E CA 1.413 57.851 56.400 0.062 0.000 0.801 61 E CB -0.255 29.470 29.700 0.042 0.000 0.746 61 E HN 0.542 nan 8.360 nan 0.000 0.450 62 A N 0.934 123.819 122.820 0.108 0.000 1.883 62 A HA -0.187 4.133 4.320 0.000 0.000 0.217 62 A C 2.530 180.206 177.584 0.154 0.000 1.186 62 A CA 1.569 53.691 52.037 0.141 0.000 0.624 62 A CB -0.802 18.366 19.000 0.279 0.000 0.822 62 A HN 0.132 nan 8.150 nan 0.000 0.444 63 V N -0.506 119.489 119.914 0.134 0.000 2.295 63 V HA -0.225 3.896 4.120 0.000 0.000 0.246 63 V C 2.573 178.731 176.094 0.106 0.000 1.049 63 V CA 1.934 64.306 62.300 0.121 0.000 1.024 63 V CB -0.848 31.023 31.823 0.080 0.000 0.648 63 V HN 0.369 nan 8.190 nan 0.000 0.447 64 V N -0.223 119.739 119.914 0.081 0.000 2.287 64 V HA -0.302 3.818 4.120 0.000 0.000 0.248 64 V C 2.442 178.570 176.094 0.057 0.000 1.053 64 V CA 2.222 64.556 62.300 0.058 0.000 1.027 64 V CB -0.685 31.164 31.823 0.044 0.000 0.646 64 V HN 0.528 nan 8.190 nan 0.000 0.447 65 K N -1.057 119.386 120.400 0.072 0.000 2.057 65 K HA -0.181 4.140 4.320 0.000 0.000 0.206 65 K C 2.265 178.913 176.600 0.080 0.000 1.050 65 K CA 1.631 57.957 56.287 0.065 0.000 0.935 65 K CB -0.247 32.294 32.500 0.067 0.000 0.715 65 K HN 0.501 nan 8.250 nan 0.000 0.439 66 H N 0.155 119.250 119.070 0.043 0.000 2.395 66 H HA 0.010 4.567 4.556 0.001 0.000 0.299 66 H C 1.727 177.083 175.328 0.046 0.000 1.070 66 H CA 0.946 57.023 56.048 0.048 0.000 1.356 66 H CB 0.090 29.891 29.762 0.066 0.000 1.401 66 H HN -0.123 nan 8.280 nan 0.000 0.524 67 V N 0.537 120.474 119.914 0.038 0.000 2.407 67 V HA -0.199 3.921 4.120 0.000 0.000 0.248 67 V C 1.615 177.681 176.094 -0.047 0.000 1.055 67 V CA 1.168 63.466 62.300 -0.003 0.000 1.049 67 V CB -1.249 30.597 31.823 0.037 0.000 0.662 67 V HN 0.745 nan 8.190 nan 0.000 0.455 68 A N -0.118 122.682 122.820 -0.033 0.000 2.745 68 A HA -0.303 4.017 4.320 0.000 0.000 0.296 68 A C 1.045 178.615 177.584 -0.023 0.000 1.500 68 A CA 1.052 53.068 52.037 -0.035 0.000 0.766 68 A CB -1.422 17.537 19.000 -0.068 0.000 1.030 68 A HN 0.538 nan 8.150 nan 0.000 0.489 69 K N -3.006 117.389 120.400 -0.008 0.000 3.512 69 K HA -0.232 4.088 4.320 0.000 0.000 0.309 69 K C 0.979 177.579 176.600 -0.000 0.000 1.350 69 K CA 1.782 58.068 56.287 -0.002 0.000 0.960 69 K CB -1.563 30.934 32.500 -0.006 0.000 1.290 69 K HN 0.869 nan 8.250 nan 0.000 0.454 70 R N 0.538 121.034 120.500 -0.005 0.000 2.092 70 R HA -0.052 4.288 4.340 0.000 0.000 0.231 70 R C 1.308 177.614 176.300 0.009 0.000 1.119 70 R CA 1.637 57.736 56.100 -0.002 0.000 0.970 70 R CB 0.089 30.384 30.300 -0.008 0.000 0.864 70 R HN 0.247 nan 8.270 nan 0.000 0.440 71 V N -3.196 116.727 119.914 0.016 0.000 3.159 71 V HA 0.513 4.634 4.120 0.000 0.000 0.308 71 V C -2.849 173.267 176.094 0.037 0.000 1.190 71 V CA -3.250 59.063 62.300 0.023 0.000 1.037 71 V CB 2.093 33.926 31.823 0.017 0.000 1.060 71 V HN -0.181 nan 8.190 nan 0.000 0.437 72 P HA 0.315 nan 4.420 nan 0.000 0.268 72 P C -0.755 176.594 177.300 0.081 0.000 1.205 72 P CA 0.052 63.216 63.100 0.106 0.000 0.771 72 P CB 0.751 32.549 31.700 0.163 0.000 0.858 73 V N 5.157 125.131 119.914 0.100 0.000 2.384 73 V HA 0.351 4.472 4.120 0.000 0.000 0.287 73 V C 0.293 176.455 176.094 0.113 0.000 1.020 73 V CA -0.377 61.967 62.300 0.073 0.000 0.850 73 V CB 1.111 32.966 31.823 0.054 0.000 0.987 73 V HN 0.366 nan 8.190 nan 0.000 0.436 74 I N 4.309 124.920 120.570 0.069 0.000 2.362 74 I HA 0.640 4.810 4.170 0.000 0.000 0.289 74 I C 0.506 176.646 176.117 0.038 0.000 0.994 74 I CA -0.333 61.011 61.300 0.072 0.000 1.158 74 I CB 1.701 39.689 38.000 -0.020 0.000 1.315 74 I HN 0.655 nan 8.210 nan 0.000 0.451 75 A N 4.949 127.806 122.820 0.061 0.000 2.289 75 A HA 0.657 4.978 4.320 0.000 0.000 0.298 75 A C 0.546 178.166 177.584 0.060 0.000 1.208 75 A CA -0.467 51.602 52.037 0.052 0.000 0.845 75 A CB 0.360 19.401 19.000 0.068 0.000 1.125 75 A HN 0.836 nan 8.150 nan 0.000 0.517 76 G N 1.440 110.265 108.800 0.042 0.000 2.334 76 G HA2 0.405 4.366 3.960 0.000 0.000 0.261 76 G HA3 0.405 4.366 3.960 0.000 0.000 0.261 76 G C 0.639 175.623 174.900 0.139 0.000 1.257 76 G CA 0.603 45.750 45.100 0.079 0.000 0.935 76 G HN 1.269 nan 8.290 nan 0.000 0.480 77 T N -0.155 114.509 114.554 0.184 0.000 3.337 77 T HA 0.383 4.733 4.350 0.000 0.000 0.299 77 T C 0.935 175.778 174.700 0.239 0.000 0.998 77 T CA 0.181 62.407 62.100 0.209 0.000 0.948 77 T CB 0.363 69.328 68.868 0.162 0.000 1.170 77 T HN 0.711 nan 8.240 nan 0.000 0.508 78 G N 0.796 109.764 108.800 0.279 0.000 2.491 78 G HA2 0.598 4.558 3.960 0.000 0.000 0.242 78 G HA3 0.598 4.558 3.960 0.000 0.000 0.242 78 G C -0.284 174.815 174.900 0.331 0.000 1.266 78 G CA -0.075 45.224 45.100 0.331 0.000 0.844 78 G HN 0.943 nan 8.290 nan 0.000 0.571 79 A N 1.599 124.607 122.820 0.314 0.000 2.604 79 A HA 0.576 4.896 4.320 0.000 0.000 0.295 79 A C 0.256 177.813 177.584 -0.045 0.000 1.067 79 A CA -0.640 51.538 52.037 0.235 0.000 0.683 79 A CB 1.332 20.431 19.000 0.164 0.000 1.281 79 A HN 0.811 nan 8.150 nan 0.000 0.407 80 N N 0.960 119.426 118.700 -0.392 0.000 2.313 80 N HA 0.036 4.777 4.740 0.000 0.000 0.207 80 N C -0.428 174.903 175.510 -0.297 0.000 1.141 80 N CA 0.025 52.702 53.050 -0.622 0.000 0.830 80 N CB 0.267 38.129 38.487 -1.042 0.000 1.008 80 N HN 0.469 nan 8.380 nan 0.000 0.481 81 N N -0.091 118.549 118.700 -0.099 0.000 2.519 81 N HA 0.184 4.924 4.740 0.000 0.000 0.286 81 N C -0.075 175.481 175.510 0.077 0.000 1.079 81 N CA -0.215 52.824 53.050 -0.019 0.000 0.878 81 N CB 1.514 39.996 38.487 -0.009 0.000 1.375 81 N HN -0.122 nan 8.380 nan 0.000 0.514 82 T N 1.638 116.257 114.554 0.107 0.000 2.788 82 T HA -0.082 4.269 4.350 0.000 0.000 0.268 82 T C 1.811 176.516 174.700 0.008 0.000 1.044 82 T CA 1.339 63.502 62.100 0.104 0.000 1.139 82 T CB 0.140 69.067 68.868 0.097 0.000 0.867 82 T HN 0.339 nan 8.240 nan 0.000 0.454 83 V N 1.502 121.423 119.914 0.012 0.000 2.343 83 V HA -0.194 3.927 4.120 0.000 0.000 0.247 83 V C 2.476 178.574 176.094 0.007 0.000 1.051 83 V CA 1.715 64.016 62.300 0.002 0.000 1.036 83 V CB -0.581 31.243 31.823 0.002 0.000 0.654 83 V HN 0.552 nan 8.190 nan 0.000 0.451 84 E N 0.163 120.374 120.200 0.019 0.000 2.072 84 E HA -0.158 4.192 4.350 0.000 0.000 0.191 84 E C 2.337 178.959 176.600 0.036 0.000 0.985 84 E CA 1.212 57.626 56.400 0.023 0.000 0.801 84 E CB -0.341 29.376 29.700 0.028 0.000 0.750 84 E HN 0.600 nan 8.360 nan 0.000 0.452 85 A N 1.116 123.968 122.820 0.053 0.000 1.933 85 A HA -0.180 4.141 4.320 0.000 0.000 0.218 85 A C 2.154 179.750 177.584 0.021 0.000 1.175 85 A CA 1.066 53.138 52.037 0.058 0.000 0.628 85 A CB -0.558 18.465 19.000 0.038 0.000 0.814 85 A HN 0.142 nan 8.150 nan 0.000 0.444 86 I N -0.294 120.269 120.570 -0.010 0.000 2.179 86 I HA -0.292 3.879 4.170 0.000 0.000 0.242 86 I C 2.998 179.120 176.117 0.010 0.000 1.088 86 I CA 1.061 62.355 61.300 -0.010 0.000 1.357 86 I CB -0.343 37.645 38.000 -0.021 0.000 1.051 86 I HN 0.361 nan 8.210 nan 0.000 0.409 87 A N 0.938 123.764 122.820 0.011 0.000 1.908 87 A HA -0.193 4.128 4.320 0.000 0.000 0.218 87 A C 2.288 179.887 177.584 0.025 0.000 1.181 87 A CA 1.600 53.645 52.037 0.013 0.000 0.627 87 A CB -0.913 18.090 19.000 0.005 0.000 0.818 87 A HN 0.404 nan 8.150 nan 0.000 0.445 88 L N -0.827 120.420 121.223 0.039 0.000 2.056 88 L HA -0.135 4.205 4.340 0.000 0.000 0.207 88 L C 2.844 179.760 176.870 0.077 0.000 1.078 88 L CA 1.416 56.297 54.840 0.068 0.000 0.749 88 L CB -0.545 41.576 42.059 0.103 0.000 0.901 88 L HN 0.307 nan 8.230 nan 0.000 0.433 89 S N -0.633 115.107 115.700 0.066 0.000 2.382 89 S HA -0.219 4.251 4.470 0.000 0.000 0.228 89 S C 1.979 176.604 174.600 0.042 0.000 1.027 89 S CA 1.232 59.468 58.200 0.060 0.000 0.991 89 S CB -0.157 63.073 63.200 0.051 0.000 0.823 89 S HN 0.430 nan 8.310 nan 0.000 0.469 90 Q N 0.469 120.287 119.800 0.031 0.000 2.079 90 Q HA -0.005 4.336 4.340 0.000 0.000 0.200 90 Q C 2.499 178.515 176.000 0.026 0.000 0.974 90 Q CA 1.269 57.085 55.803 0.022 0.000 0.840 90 Q CB -0.318 28.429 28.738 0.015 0.000 0.898 90 Q HN 0.591 nan 8.270 nan 0.000 0.430 91 A N 0.984 123.825 122.820 0.035 0.000 1.902 91 A HA -0.140 4.180 4.320 0.000 0.000 0.217 91 A C 2.252 179.865 177.584 0.048 0.000 1.181 91 A CA 1.626 53.687 52.037 0.041 0.000 0.623 91 A CB -0.718 18.313 19.000 0.051 0.000 0.818 91 A HN 0.405 nan 8.150 nan 0.000 0.443 92 A N -0.445 122.409 122.820 0.057 0.000 1.898 92 A HA -0.145 4.175 4.320 0.000 0.000 0.216 92 A C 2.023 179.628 177.584 0.035 0.000 1.181 92 A CA 1.730 53.801 52.037 0.056 0.000 0.620 92 A CB -0.514 18.527 19.000 0.069 0.000 0.819 92 A HN 0.674 nan 8.150 nan 0.000 0.442 93 E N -0.050 120.165 120.200 0.025 0.000 2.031 93 E HA -0.266 4.085 4.350 0.000 0.000 0.193 93 E C 2.072 178.676 176.600 0.006 0.000 0.994 93 E CA 1.635 58.039 56.400 0.008 0.000 0.800 93 E CB -0.171 29.531 29.700 0.003 0.000 0.752 93 E HN 0.585 nan 8.360 nan 0.000 0.447 94 K N -0.092 120.316 120.400 0.012 0.000 2.103 94 K HA -0.154 4.167 4.320 0.000 0.000 0.207 94 K C 1.815 178.423 176.600 0.013 0.000 1.048 94 K CA 1.321 57.614 56.287 0.011 0.000 0.930 94 K CB -0.186 32.322 32.500 0.014 0.000 0.716 94 K HN 0.185 nan 8.250 nan 0.000 0.444 95 A N -0.199 122.633 122.820 0.021 0.000 2.206 95 A HA 0.144 4.465 4.320 0.000 0.000 0.211 95 A C 1.347 178.943 177.584 0.020 0.000 1.158 95 A CA 1.003 53.056 52.037 0.026 0.000 0.761 95 A CB -0.416 18.608 19.000 0.040 0.000 0.801 95 A HN 0.585 nan 8.150 nan 0.000 0.473 96 G N -2.104 106.702 108.800 0.011 0.000 2.141 96 G HA2 0.118 4.078 3.960 0.000 0.000 0.231 96 G HA3 0.118 4.078 3.960 0.000 0.000 0.231 96 G C 0.432 175.333 174.900 0.001 0.000 0.984 96 G CA 0.272 45.373 45.100 0.002 0.000 0.660 96 G HN 1.563 nan 8.290 nan 0.000 0.525 97 A N -0.082 122.744 122.820 0.011 0.000 2.466 97 A HA 0.502 4.822 4.320 0.000 0.000 0.238 97 A C 1.264 178.833 177.584 -0.025 0.000 1.074 97 A CA 0.928 52.974 52.037 0.016 0.000 0.774 97 A CB 0.315 19.338 19.000 0.040 0.000 1.015 97 A HN 0.246 nan 8.150 nan 0.000 0.498 98 D N -0.723 119.662 120.400 -0.025 0.000 2.240 98 D HA 0.100 4.740 4.640 0.000 0.000 0.206 98 D C -0.455 175.609 176.300 -0.393 0.000 0.963 98 D CA 1.628 55.519 54.000 -0.181 0.000 0.863 98 D CB 0.099 40.843 40.800 -0.093 0.000 0.973 98 D HN 0.601 nan 8.370 nan 0.000 0.501 99 Y N -0.617 119.671 120.300 -0.020 0.000 2.615 99 Y HA 0.251 4.801 4.550 0.001 0.000 0.341 99 Y C 0.308 176.199 175.900 -0.014 0.000 1.089 99 Y CA -1.184 56.900 58.100 -0.028 0.000 1.049 99 Y CB 1.650 40.079 38.460 -0.051 0.000 1.296 99 Y HN -0.328 nan 8.280 nan 0.000 0.470 100 T N -0.328 114.324 114.554 0.163 0.000 2.945 100 T HA 0.697 5.047 4.350 0.000 0.000 0.286 100 T C -1.464 173.289 174.700 0.089 0.000 1.025 100 T CA -0.768 61.400 62.100 0.113 0.000 1.039 100 T CB 1.752 70.681 68.868 0.101 0.000 1.068 100 T HN 0.495 nan 8.240 nan 0.000 0.497 101 L N 1.603 122.873 121.223 0.079 0.000 2.342 101 L HA 0.706 5.046 4.340 0.000 0.000 0.276 101 L C -0.464 176.512 176.870 0.177 0.000 0.997 101 L CA -0.163 54.716 54.840 0.065 0.000 0.838 101 L CB 1.821 43.868 42.059 -0.020 0.000 1.224 101 L HN 0.838 nan 8.230 nan 0.000 0.416 102 S N 4.133 119.973 115.700 0.233 0.000 2.640 102 S HA 0.531 5.001 4.470 0.000 0.000 0.320 102 S C -0.841 174.073 174.600 0.524 0.000 1.097 102 S CA -0.476 57.949 58.200 0.374 0.000 1.092 102 S CB 1.184 64.629 63.200 0.408 0.000 0.988 102 S HN 0.576 nan 8.310 nan 0.000 0.470 103 V N 6.100 126.307 119.914 0.489 0.000 2.775 103 V HA 0.379 4.500 4.120 0.000 0.000 0.299 103 V C 0.283 176.648 176.094 0.452 0.000 1.062 103 V CA -0.219 62.302 62.300 0.367 0.000 1.063 103 V CB 1.468 33.373 31.823 0.138 0.000 0.994 103 V HN 0.722 nan 8.190 nan 0.000 0.483 104 V N 9.112 129.260 119.914 0.389 0.000 2.644 104 V HA 0.041 4.162 4.120 0.000 0.000 0.305 104 V C -1.939 174.146 176.094 -0.015 0.000 1.053 104 V CA -0.594 61.836 62.300 0.216 0.000 1.186 104 V CB 0.343 32.268 31.823 0.169 0.000 0.895 104 V HN 0.877 nan 8.190 nan 0.000 0.490 105 P HA 0.050 nan 4.420 nan 0.000 0.262 105 P C -0.948 176.170 177.300 -0.303 0.000 1.182 105 P CA 0.438 63.248 63.100 -0.484 0.000 0.761 105 P CB 0.079 31.397 31.700 -0.636 0.000 0.795 106 Y N 1.992 122.266 120.300 -0.045 0.000 2.432 106 Y HA 0.424 4.974 4.550 0.000 0.000 0.322 106 Y C 1.466 177.423 175.900 0.095 0.000 1.246 106 Y CA -1.174 56.933 58.100 0.012 0.000 1.268 106 Y CB 0.057 38.536 38.460 0.032 0.000 1.276 106 Y HN 0.507 nan 8.280 nan 0.000 0.499 107 Y N 0.816 121.176 120.300 0.099 0.000 2.760 107 Y HA -0.455 4.095 4.550 0.000 0.000 0.484 107 Y C 1.348 177.232 175.900 -0.027 0.000 1.172 107 Y CA 2.490 60.623 58.100 0.056 0.000 2.808 107 Y CB -1.489 37.044 38.460 0.123 0.000 0.948 107 Y HN 0.841 nan 8.280 nan 0.000 0.551 108 N N 1.350 120.003 118.700 -0.079 0.000 2.336 108 N HA 0.051 4.791 4.740 0.000 0.000 0.189 108 N C -0.170 175.250 175.510 -0.151 0.000 1.113 108 N CA 0.978 53.945 53.050 -0.139 0.000 0.858 108 N CB -0.202 38.245 38.487 -0.067 0.000 0.970 108 N HN 0.590 nan 8.380 nan 0.000 0.471 109 K N 0.652 120.967 120.400 -0.142 0.000 3.653 109 K HA -0.114 4.206 4.320 0.000 0.000 0.275 109 K C -2.175 174.367 176.600 -0.096 0.000 0.962 109 K CA 0.348 56.569 56.287 -0.111 0.000 0.773 109 K CB -1.300 31.133 32.500 -0.112 0.000 1.463 109 K HN 0.468 nan 8.250 nan 0.000 0.450 110 P HA 0.002 nan 4.420 nan 0.000 0.272 110 P C 0.246 177.517 177.300 -0.048 0.000 1.230 110 P CA -0.251 62.796 63.100 -0.088 0.000 0.788 110 P CB 0.874 32.497 31.700 -0.128 0.000 0.949 111 S N 1.140 116.824 115.700 -0.027 0.000 2.617 111 S HA 0.018 4.488 4.470 0.000 0.000 0.259 111 S C 1.422 176.035 174.600 0.022 0.000 1.301 111 S CA -0.469 57.729 58.200 -0.004 0.000 0.984 111 S CB 0.191 63.390 63.200 -0.001 0.000 0.954 111 S HN 0.401 nan 8.310 nan 0.000 0.572 112 Q N 0.496 120.317 119.800 0.036 0.000 2.096 112 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 112 Q C 2.095 178.159 176.000 0.108 0.000 0.982 112 Q CA 2.129 57.975 55.803 0.071 0.000 0.850 112 Q CB -0.785 27.985 28.738 0.053 0.000 0.901 112 Q HN 0.939 nan 8.270 nan 0.000 0.422 113 E N 0.130 120.376 120.200 0.076 0.000 2.051 113 E HA -0.117 4.234 4.350 0.000 0.000 0.192 113 E C 1.991 178.676 176.600 0.141 0.000 0.991 113 E CA 1.537 58.002 56.400 0.108 0.000 0.799 113 E CB -0.786 28.946 29.700 0.054 0.000 0.748 113 E HN 0.364 nan 8.360 nan 0.000 0.449 114 G N 0.944 109.786 108.800 0.070 0.000 2.476 114 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 114 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 114 G C 1.729 176.647 174.900 0.031 0.000 1.164 114 G CA 1.314 46.434 45.100 0.032 0.000 0.768 114 G HN 0.357 nan 8.290 nan 0.000 0.560 115 I N -0.907 119.690 120.570 0.045 0.000 2.179 115 I HA -0.146 4.025 4.170 0.000 0.000 0.242 115 I C 2.427 178.644 176.117 0.167 0.000 1.088 115 I CA 1.207 62.531 61.300 0.040 0.000 1.357 115 I CB -0.375 37.700 38.000 0.126 0.000 1.051 115 I HN 0.218 nan 8.210 nan 0.000 0.409 116 Y N 1.918 122.298 120.300 0.134 0.000 2.040 116 Y HA -0.372 4.178 4.550 0.000 0.000 0.275 116 Y C 2.740 178.718 175.900 0.130 0.000 1.171 116 Y CA 1.902 60.095 58.100 0.155 0.000 1.123 116 Y CB -0.286 38.233 38.460 0.097 0.000 0.963 116 Y HN 0.167 nan 8.280 nan 0.000 0.493 117 Q N -1.040 118.813 119.800 0.088 0.000 2.119 117 Q HA -0.223 4.118 4.340 0.000 0.000 0.201 117 Q C 2.188 178.155 176.000 -0.055 0.000 0.972 117 Q CA 1.894 57.694 55.803 -0.004 0.000 0.847 117 Q CB -0.814 27.974 28.738 0.082 0.000 0.903 117 Q HN 0.729 nan 8.270 nan 0.000 0.433 118 H N 0.003 118.974 119.070 -0.165 0.000 2.267 118 H HA -0.150 4.407 4.556 0.001 0.000 0.297 118 H C 1.530 176.718 175.328 -0.233 0.000 1.080 118 H CA 2.006 57.895 56.048 -0.264 0.000 1.278 118 H CB -0.242 29.248 29.762 -0.453 0.000 1.365 118 H HN 0.115 nan 8.280 nan 0.000 0.489 119 F N 0.738 120.625 119.950 -0.105 0.000 2.206 119 F HA 0.034 4.561 4.527 0.000 0.000 0.298 119 F C 2.637 178.318 175.800 -0.198 0.000 1.090 119 F CA 1.316 59.220 58.000 -0.159 0.000 1.323 119 F CB -0.518 38.462 39.000 -0.033 0.000 1.028 119 F HN 0.192 nan 8.300 nan 0.000 0.492 120 K N 0.019 120.344 120.400 -0.124 0.000 2.063 120 K HA -0.163 4.158 4.320 0.000 0.000 0.208 120 K C 1.871 178.405 176.600 -0.108 0.000 1.048 120 K CA 1.968 58.132 56.287 -0.205 0.000 0.928 120 K CB -0.296 31.941 32.500 -0.439 0.000 0.713 120 K HN 0.160 nan 8.250 nan 0.000 0.442 121 T N 1.342 115.828 114.554 -0.112 0.000 2.777 121 T HA -0.057 4.293 4.350 0.000 0.000 0.266 121 T C 1.821 176.474 174.700 -0.079 0.000 1.040 121 T CA 1.420 63.471 62.100 -0.083 0.000 1.141 121 T CB -0.133 68.686 68.868 -0.082 0.000 0.868 121 T HN 0.189 nan 8.240 nan 0.000 0.444 122 I N 1.476 121.979 120.570 -0.112 0.000 2.179 122 I HA -0.175 3.995 4.170 0.000 0.000 0.242 122 I C 2.943 179.048 176.117 -0.020 0.000 1.088 122 I CA 1.143 62.397 61.300 -0.078 0.000 1.357 122 I CB -0.504 37.440 38.000 -0.093 0.000 1.051 122 I HN 0.183 nan 8.210 nan 0.000 0.409 123 A N 0.458 123.276 122.820 -0.003 0.000 1.902 123 A HA -0.229 4.091 4.320 0.000 0.000 0.217 123 A C 2.187 179.771 177.584 -0.001 0.000 1.181 123 A CA 1.768 53.811 52.037 0.009 0.000 0.623 123 A CB -0.581 18.427 19.000 0.014 0.000 0.818 123 A HN 0.461 nan 8.150 nan 0.000 0.443 124 E N -0.580 119.612 120.200 -0.012 0.000 2.274 124 E HA 0.059 4.409 4.350 0.000 0.000 0.194 124 E C 1.894 178.489 176.600 -0.008 0.000 0.996 124 E CA 0.597 56.991 56.400 -0.009 0.000 0.840 124 E CB -0.138 29.555 29.700 -0.011 0.000 0.772 124 E HN 0.619 nan 8.360 nan 0.000 0.491 125 A N 1.013 123.826 122.820 -0.012 0.000 2.218 125 A HA 0.025 4.345 4.320 0.000 0.000 0.209 125 A C 1.147 178.729 177.584 -0.004 0.000 1.168 125 A CA 0.765 52.795 52.037 -0.010 0.000 0.804 125 A CB -0.087 18.904 19.000 -0.016 0.000 0.834 125 A HN 0.261 nan 8.150 nan 0.000 0.482 126 T N -5.745 108.808 114.554 -0.002 0.000 2.838 126 T HA 0.575 4.925 4.350 0.000 0.000 0.292 126 T C 0.401 175.101 174.700 -0.001 0.000 1.113 126 T CA 0.199 62.299 62.100 0.001 0.000 1.008 126 T CB 1.665 70.537 68.868 0.007 0.000 1.259 126 T HN -0.152 nan 8.240 nan 0.000 0.520 127 S N -0.499 115.198 115.700 -0.005 0.000 2.524 127 S HA 0.318 4.788 4.470 0.000 0.000 0.222 127 S C 0.799 175.387 174.600 -0.021 0.000 1.040 127 S CA -0.535 57.658 58.200 -0.011 0.000 0.915 127 S CB -0.211 62.980 63.200 -0.015 0.000 0.831 127 S HN 0.729 nan 8.310 nan 0.000 0.492 128 I N 4.840 125.397 120.570 -0.021 0.000 2.710 128 I HA 0.114 4.285 4.170 0.000 0.000 0.286 128 I C -2.426 173.674 176.117 -0.029 0.000 1.181 128 I CA -2.112 59.164 61.300 -0.041 0.000 1.430 128 I CB 0.927 38.913 38.000 -0.023 0.000 1.367 128 I HN -0.008 nan 8.210 nan 0.000 0.577 129 P HA 0.056 nan 4.420 nan 0.000 0.268 129 P C -0.974 176.378 177.300 0.086 0.000 1.204 129 P CA -0.021 63.075 63.100 -0.005 0.000 0.768 129 P CB 0.735 32.391 31.700 -0.073 0.000 0.842 130 M N 3.906 123.557 119.600 0.084 0.000 2.311 130 M HA 0.396 4.877 4.480 0.000 0.000 0.325 130 M C -1.057 175.248 176.300 0.008 0.000 1.061 130 M CA -0.880 54.459 55.300 0.065 0.000 0.957 130 M CB 1.046 33.674 32.600 0.046 0.000 1.646 130 M HN 0.064 nan 8.290 nan 0.000 0.434 131 I N 7.090 127.645 120.570 -0.025 0.000 2.304 131 I HA 0.285 4.455 4.170 0.000 0.000 0.291 131 I C 0.232 176.283 176.117 -0.109 0.000 1.018 131 I CA -0.546 60.679 61.300 -0.125 0.000 1.260 131 I CB 0.233 38.131 38.000 -0.170 0.000 1.390 131 I HN 0.773 nan 8.210 nan 0.000 0.475 132 I N 4.480 124.938 120.570 -0.187 0.000 2.713 132 I HA 0.415 4.585 4.170 0.000 0.000 0.300 132 I C -1.106 174.994 176.117 -0.028 0.000 1.009 132 I CA -0.495 60.609 61.300 -0.327 0.000 1.305 132 I CB 1.538 39.077 38.000 -0.768 0.000 1.430 132 I HN 0.427 nan 8.210 nan 0.000 0.546 133 Y N 4.217 124.470 120.300 -0.078 0.000 2.322 133 Y HA 0.460 5.010 4.550 0.001 0.000 0.324 133 Y C -1.464 174.499 175.900 0.105 0.000 1.027 133 Y CA -1.850 56.269 58.100 0.031 0.000 1.179 133 Y CB 1.097 39.595 38.460 0.064 0.000 1.136 133 Y HN 0.776 nan 8.280 nan 0.000 0.449 134 N N 3.990 122.874 118.700 0.307 0.000 2.425 134 N HA 0.519 5.259 4.740 0.000 0.000 0.268 134 N C -1.688 173.846 175.510 0.039 0.000 0.991 134 N CA -0.171 52.948 53.050 0.115 0.000 0.931 134 N CB 1.511 40.084 38.487 0.143 0.000 1.130 134 N HN 0.431 nan 8.380 nan 0.000 0.493 135 V N 6.764 126.601 119.914 -0.128 0.000 2.666 135 V HA 0.392 4.513 4.120 0.000 0.000 0.261 135 V C -2.162 173.891 176.094 -0.069 0.000 0.892 135 V CA -1.397 60.837 62.300 -0.112 0.000 0.937 135 V CB 1.448 33.098 31.823 -0.288 0.000 1.063 135 V HN 0.645 nan 8.190 nan 0.000 0.494 136 P HA -0.016 nan 4.420 nan 0.000 0.219 136 P C 1.613 178.906 177.300 -0.012 0.000 1.146 136 P CA 1.593 64.688 63.100 -0.008 0.000 0.808 136 P CB 0.174 31.878 31.700 0.007 0.000 0.779 137 G N -0.643 108.144 108.800 -0.021 0.000 2.586 137 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 137 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 137 G C 1.538 176.426 174.900 -0.020 0.000 1.128 137 G CA 0.361 45.446 45.100 -0.025 0.000 0.774 137 G HN 0.294 nan 8.290 nan 0.000 0.543 138 R N -1.049 119.437 120.500 -0.023 0.000 2.342 138 R HA 0.085 4.425 4.340 0.000 0.000 0.204 138 R C 2.336 178.653 176.300 0.028 0.000 0.882 138 R CA 1.060 57.155 56.100 -0.010 0.000 1.041 138 R CB 0.224 30.500 30.300 -0.039 0.000 1.188 138 R HN 0.365 nan 8.270 nan 0.000 0.598 139 T N -2.482 112.086 114.554 0.024 0.000 3.022 139 T HA 0.185 4.535 4.350 0.000 0.000 0.250 139 T C 1.343 176.061 174.700 0.031 0.000 1.060 139 T CA 0.460 62.598 62.100 0.062 0.000 1.013 139 T CB 0.396 69.288 68.868 0.041 0.000 0.982 139 T HN -0.046 nan 8.240 nan 0.000 0.508 140 V N 0.089 120.011 119.914 0.014 0.000 0.550 140 V HA -0.305 3.815 4.120 0.000 0.000 0.092 140 V C 1.395 177.487 176.094 -0.004 0.000 2.065 140 V CA 1.478 63.778 62.300 -0.000 0.000 3.496 140 V CB -2.494 29.322 31.823 -0.011 0.000 0.788 140 V HN 0.898 nan 8.190 nan 0.000 0.820 141 V N -0.238 119.671 119.914 -0.008 0.000 2.872 141 V HA 0.613 4.733 4.120 0.000 0.000 0.307 141 V C 0.322 176.425 176.094 0.014 0.000 1.072 141 V CA 0.796 63.095 62.300 -0.003 0.000 1.148 141 V CB 1.482 33.297 31.823 -0.013 0.000 0.954 141 V HN 0.977 nan 8.190 nan 0.000 0.490 142 S N 4.729 120.444 115.700 0.025 0.000 2.502 142 S HA 0.558 5.028 4.470 0.000 0.000 0.304 142 S C -0.481 174.157 174.600 0.063 0.000 1.097 142 S CA -0.872 57.354 58.200 0.043 0.000 1.045 142 S CB 1.221 64.444 63.200 0.038 0.000 1.019 142 S HN 1.040 nan 8.310 nan 0.000 0.481 143 M N 5.626 125.282 119.600 0.094 0.000 2.184 143 M HA 0.232 4.712 4.480 0.000 0.000 0.351 143 M C 0.464 176.827 176.300 0.105 0.000 1.395 143 M CA -0.202 55.172 55.300 0.124 0.000 1.117 143 M CB 0.316 33.027 32.600 0.185 0.000 1.708 143 M HN 0.831 nan 8.290 nan 0.000 0.468 144 T N 1.713 116.320 114.554 0.089 0.000 2.813 144 T HA 0.196 4.546 4.350 0.000 0.000 0.297 144 T C 1.007 175.753 174.700 0.076 0.000 1.036 144 T CA -0.775 61.367 62.100 0.070 0.000 1.044 144 T CB 0.554 69.452 68.868 0.050 0.000 0.993 144 T HN 0.713 nan 8.240 nan 0.000 0.535 145 N N 1.008 119.746 118.700 0.063 0.000 2.104 145 N HA -0.139 4.601 4.740 0.000 0.000 0.190 145 N C 1.523 177.056 175.510 0.039 0.000 1.024 145 N CA 1.679 54.764 53.050 0.058 0.000 0.853 145 N CB -0.758 37.756 38.487 0.045 0.000 1.008 145 N HN 0.916 nan 8.380 nan 0.000 0.424 146 D N -0.271 120.146 120.400 0.029 0.000 2.104 146 D HA -0.112 4.528 4.640 0.000 0.000 0.194 146 D C 1.483 177.800 176.300 0.028 0.000 0.994 146 D CA 1.633 55.642 54.000 0.014 0.000 0.830 146 D CB -0.048 40.755 40.800 0.005 0.000 0.959 146 D HN 0.134 nan 8.370 nan 0.000 0.452 147 T N -0.134 114.457 114.554 0.061 0.000 2.746 147 T HA -0.104 4.246 4.350 0.000 0.000 0.267 147 T C 2.035 176.819 174.700 0.140 0.000 1.039 147 T CA 1.065 63.235 62.100 0.116 0.000 1.142 147 T CB -0.293 68.667 68.868 0.154 0.000 0.866 147 T HN 0.206 nan 8.240 nan 0.000 0.444 148 I N 0.720 121.355 120.570 0.108 0.000 2.208 148 I HA -0.151 4.019 4.170 0.000 0.000 0.245 148 I C 2.148 178.256 176.117 -0.016 0.000 1.097 148 I CA 1.269 62.625 61.300 0.093 0.000 1.363 148 I CB -0.355 37.718 38.000 0.122 0.000 1.051 148 I HN 0.204 nan 8.210 nan 0.000 0.413 149 L N -0.178 121.017 121.223 -0.047 0.000 2.156 149 L HA -0.122 4.219 4.340 0.000 0.000 0.208 149 L C 2.689 179.503 176.870 -0.093 0.000 1.095 149 L CA 0.960 55.715 54.840 -0.140 0.000 0.770 149 L CB -0.513 41.489 42.059 -0.095 0.000 0.914 149 L HN 0.137 nan 8.230 nan 0.000 0.439 150 R N 0.148 120.650 120.500 0.004 0.000 2.073 150 R HA -0.126 4.214 4.340 0.000 0.000 0.234 150 R C 2.286 178.690 176.300 0.172 0.000 1.134 150 R CA 1.285 57.428 56.100 0.073 0.000 0.952 150 R CB -0.410 29.931 30.300 0.068 0.000 0.850 150 R HN 0.310 nan 8.270 nan 0.000 0.433 151 L N 0.077 121.412 121.223 0.186 0.000 2.141 151 L HA -0.101 4.239 4.340 0.000 0.000 0.209 151 L C 2.505 179.394 176.870 0.032 0.000 1.094 151 L CA 0.909 55.832 54.840 0.139 0.000 0.763 151 L CB -0.450 41.685 42.059 0.126 0.000 0.908 151 L HN 0.234 nan 8.230 nan 0.000 0.437 152 A N -0.630 122.096 122.820 -0.157 0.000 2.125 152 A HA -0.154 4.166 4.320 0.000 0.000 0.219 152 A C 2.060 179.553 177.584 -0.152 0.000 1.156 152 A CA 1.157 52.953 52.037 -0.401 0.000 0.671 152 A CB -0.255 17.983 19.000 -1.271 0.000 0.794 152 A HN 0.306 nan 8.150 nan 0.000 0.459 153 E N -0.248 119.916 120.200 -0.061 0.000 2.358 153 E HA 0.053 4.403 4.350 0.000 0.000 0.195 153 E C 0.253 176.874 176.600 0.035 0.000 1.010 153 E CA 0.169 56.566 56.400 -0.005 0.000 0.856 153 E CB -0.134 29.574 29.700 0.014 0.000 0.795 153 E HN 0.679 nan 8.360 nan 0.000 0.504 154 I N 2.379 122.981 120.570 0.053 0.000 2.471 154 I HA 0.001 4.171 4.170 0.000 0.000 0.286 154 I C -1.370 174.786 176.117 0.065 0.000 1.079 154 I CA -1.604 59.730 61.300 0.056 0.000 1.398 154 I CB 0.840 38.867 38.000 0.045 0.000 1.403 154 I HN -0.196 nan 8.210 nan 0.000 0.530 155 P HA -0.171 nan 4.420 nan 0.000 0.215 155 P C 0.600 177.936 177.300 0.061 0.000 1.157 155 P CA 1.372 64.504 63.100 0.052 0.000 0.874 155 P CB -0.028 31.692 31.700 0.035 0.000 0.790 156 N N -0.713 118.017 118.700 0.051 0.000 2.295 156 N HA 0.035 4.776 4.740 0.000 0.000 0.221 156 N C -0.188 175.362 175.510 0.066 0.000 1.129 156 N CA 0.001 53.079 53.050 0.047 0.000 0.836 156 N CB -0.544 37.956 38.487 0.022 0.000 1.040 156 N HN 0.187 nan 8.380 nan 0.000 0.494 157 I N 1.569 122.199 120.570 0.100 0.000 2.306 157 I HA 0.092 4.262 4.170 0.000 0.000 0.288 157 I C 0.931 177.202 176.117 0.258 0.000 1.036 157 I CA -0.661 60.723 61.300 0.141 0.000 1.221 157 I CB 1.639 39.722 38.000 0.138 0.000 1.385 157 I HN -0.066 nan 8.210 nan 0.000 0.472 158 V N 2.362 122.330 119.914 0.090 0.000 3.432 158 V HA 0.697 4.818 4.120 0.000 0.000 0.298 158 V C 0.448 176.171 176.094 -0.618 0.000 1.464 158 V CA 0.210 62.495 62.300 -0.025 0.000 1.046 158 V CB 0.226 32.083 31.823 0.056 0.000 0.887 158 V HN 0.776 nan 8.190 nan 0.000 0.441 159 G N -0.947 107.260 108.800 -0.989 0.000 2.441 159 G HA2 0.531 4.491 3.960 0.000 0.000 0.294 159 G HA3 0.531 4.491 3.960 0.000 0.000 0.294 159 G C -2.029 172.423 174.900 -0.746 0.000 1.393 159 G CA 0.089 44.392 45.100 -1.328 0.000 0.796 159 G HN 0.882 nan 8.290 nan 0.000 0.494 160 V N -0.278 119.369 119.914 -0.444 0.000 2.808 160 V HA 0.797 4.917 4.120 0.000 0.000 0.308 160 V C -0.899 175.156 176.094 -0.064 0.000 1.099 160 V CA -0.959 61.282 62.300 -0.098 0.000 0.920 160 V CB 1.893 33.801 31.823 0.142 0.000 1.014 160 V HN 0.909 nan 8.190 nan 0.000 0.425 161 K N 4.598 124.970 120.400 -0.045 0.000 2.240 161 K HA 0.457 4.778 4.320 0.000 0.000 0.271 161 K C -0.752 175.901 176.600 0.090 0.000 1.018 161 K CA -0.461 55.776 56.287 -0.084 0.000 0.874 161 K CB 1.074 33.366 32.500 -0.347 0.000 1.098 161 K HN 0.664 nan 8.250 nan 0.000 0.458 162 E N 3.745 123.982 120.200 0.062 0.000 2.101 162 E HA 0.252 4.602 4.350 0.000 0.000 0.260 162 E C -0.569 176.071 176.600 0.068 0.000 0.897 162 E CA -0.177 56.304 56.400 0.134 0.000 0.744 162 E CB 1.615 31.444 29.700 0.216 0.000 1.140 162 E HN 0.763 nan 8.360 nan 0.000 0.419 163 A N 2.731 125.630 122.820 0.132 0.000 2.308 163 A HA -0.018 4.303 4.320 0.000 0.000 0.217 163 A C 1.847 179.455 177.584 0.040 0.000 1.216 163 A CA 0.690 52.776 52.037 0.081 0.000 0.864 163 A CB -0.017 19.107 19.000 0.206 0.000 0.902 163 A HN 0.515 nan 8.150 nan 0.000 0.499 164 S N -0.539 115.195 115.700 0.058 0.000 2.400 164 S HA 0.090 4.560 4.470 0.000 0.000 0.232 164 S C 1.774 176.391 174.600 0.028 0.000 1.025 164 S CA 1.542 59.766 58.200 0.039 0.000 0.993 164 S CB -0.828 62.405 63.200 0.056 0.000 0.808 164 S HN 1.908 nan 8.310 nan 0.000 0.478 165 G N 1.559 110.384 108.800 0.041 0.000 2.168 165 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 165 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 165 G C 0.062 174.999 174.900 0.062 0.000 0.977 165 G CA 0.278 45.407 45.100 0.047 0.000 0.659 165 G HN 0.695 nan 8.290 nan 0.000 0.533 166 N N 1.031 119.772 118.700 0.069 0.000 2.605 166 N HA 0.212 4.953 4.740 0.000 0.000 0.258 166 N C 1.708 177.270 175.510 0.087 0.000 1.156 166 N CA -0.490 52.599 53.050 0.064 0.000 1.008 166 N CB -0.117 38.403 38.487 0.054 0.000 1.354 166 N HN 0.170 nan 8.380 nan 0.000 0.509 167 I N 1.547 122.168 120.570 0.085 0.000 2.394 167 I HA -0.126 4.044 4.170 0.000 0.000 0.251 167 I C 2.170 178.314 176.117 0.046 0.000 1.136 167 I CA 0.797 62.153 61.300 0.093 0.000 1.425 167 I CB -1.275 36.775 38.000 0.083 0.000 1.079 167 I HN 0.481 nan 8.210 nan 0.000 0.425 168 G N -0.038 108.783 108.800 0.034 0.000 2.446 168 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 168 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 168 G C 1.865 176.775 174.900 0.017 0.000 1.168 168 G CA 1.192 46.303 45.100 0.018 0.000 0.771 168 G HN 0.416 nan 8.290 nan 0.000 0.551 169 S N 0.720 116.439 115.700 0.033 0.000 2.368 169 S HA -0.146 4.324 4.470 0.000 0.000 0.225 169 S C 2.371 176.995 174.600 0.041 0.000 1.030 169 S CA 1.671 59.894 58.200 0.038 0.000 0.999 169 S CB -0.399 62.833 63.200 0.052 0.000 0.844 169 S HN 0.385 nan 8.310 nan 0.000 0.459 170 N N 1.519 120.254 118.700 0.060 0.000 2.120 170 N HA -0.004 4.737 4.740 0.000 0.000 0.188 170 N C 1.722 177.185 175.510 -0.079 0.000 1.024 170 N CA 1.406 54.486 53.050 0.050 0.000 0.852 170 N CB -0.574 38.000 38.487 0.145 0.000 1.003 170 N HN 0.479 nan 8.380 nan 0.000 0.424 171 I N 1.499 122.019 120.570 -0.082 0.000 2.286 171 I HA -0.228 3.942 4.170 0.000 0.000 0.248 171 I C 2.015 178.092 176.117 -0.066 0.000 1.115 171 I CA 1.107 62.342 61.300 -0.108 0.000 1.392 171 I CB -0.182 37.773 38.000 -0.075 0.000 1.065 171 I HN 0.183 nan 8.210 nan 0.000 0.418 172 E N 0.417 120.599 120.200 -0.030 0.000 2.077 172 E HA -0.266 4.085 4.350 0.000 0.000 0.193 172 E C 2.132 178.728 176.600 -0.006 0.000 0.989 172 E CA 1.185 57.577 56.400 -0.014 0.000 0.800 172 E CB -0.188 29.511 29.700 -0.001 0.000 0.746 172 E HN 0.307 nan 8.360 nan 0.000 0.452 173 L N 1.185 122.413 121.223 0.009 0.000 2.046 173 L HA -0.153 4.187 4.340 0.000 0.000 0.208 173 L C 2.089 178.979 176.870 0.034 0.000 1.077 173 L CA 1.466 56.330 54.840 0.039 0.000 0.747 173 L CB -0.254 41.857 42.059 0.086 0.000 0.896 173 L HN 0.086 nan 8.230 nan 0.000 0.432 174 I N -0.096 120.457 120.570 -0.028 0.000 2.163 174 I HA -0.319 3.851 4.170 0.000 0.000 0.243 174 I C 1.945 178.051 176.117 -0.019 0.000 1.085 174 I CA 1.356 62.625 61.300 -0.052 0.000 1.347 174 I CB -0.487 37.388 38.000 -0.207 0.000 1.044 174 I HN 0.369 nan 8.210 nan 0.000 0.408 175 N N 0.576 119.255 118.700 -0.034 0.000 2.244 175 N HA -0.088 4.652 4.740 0.000 0.000 0.183 175 N C 1.783 177.291 175.510 -0.003 0.000 1.016 175 N CA 0.996 54.032 53.050 -0.022 0.000 0.866 175 N CB -0.170 38.299 38.487 -0.030 0.000 0.980 175 N HN 0.324 nan 8.380 nan 0.000 0.430 176 R N 0.291 120.792 120.500 0.002 0.000 2.210 176 R HA 0.264 4.604 4.340 0.000 0.000 0.203 176 R C 0.490 176.789 176.300 -0.002 0.000 1.010 176 R CA 0.044 56.142 56.100 -0.002 0.000 1.008 176 R CB 0.053 30.348 30.300 -0.008 0.000 0.923 176 R HN 0.061 nan 8.270 nan 0.000 0.469 177 A N 3.688 126.527 122.820 0.032 0.000 2.511 177 A HA 0.203 4.524 4.320 0.000 0.000 0.242 177 A C -1.906 175.706 177.584 0.047 0.000 1.069 177 A CA -1.020 51.043 52.037 0.043 0.000 0.763 177 A CB -0.204 18.935 19.000 0.231 0.000 1.001 177 A HN 0.020 nan 8.150 nan 0.000 0.498 178 P HA 0.085 nan 4.420 nan 0.000 0.272 178 P C -0.136 177.222 177.300 0.097 0.000 1.230 178 P CA -0.421 62.691 63.100 0.019 0.000 0.788 178 P CB 0.412 32.090 31.700 -0.035 0.000 0.949 179 E N 0.194 120.440 120.200 0.077 0.000 2.465 179 E HA 0.136 4.486 4.350 0.000 0.000 0.260 179 E C 1.092 177.755 176.600 0.104 0.000 0.980 179 E CA 1.012 57.467 56.400 0.090 0.000 0.927 179 E CB -0.470 29.267 29.700 0.062 0.000 0.934 179 E HN 0.781 nan 8.360 nan 0.000 0.459 180 G N 4.080 112.941 108.800 0.101 0.000 2.253 180 G HA2 -0.324 3.636 3.960 0.000 0.000 0.251 180 G HA3 -0.324 3.636 3.960 0.000 0.000 0.251 180 G C -0.017 174.921 174.900 0.062 0.000 0.998 180 G CA 0.139 45.279 45.100 0.067 0.000 0.621 180 G HN 0.562 nan 8.290 nan 0.000 0.524 181 F N 3.216 123.136 119.950 -0.050 0.000 2.444 181 F HA 0.539 5.066 4.527 0.000 0.000 0.360 181 F C 0.923 176.625 175.800 -0.164 0.000 1.106 181 F CA -0.487 57.473 58.000 -0.066 0.000 1.170 181 F CB 1.047 40.040 39.000 -0.011 0.000 1.113 181 F HN 0.432 nan 8.300 nan 0.000 0.521 182 V N 5.089 124.651 119.914 -0.586 0.000 2.649 182 V HA 0.570 4.691 4.120 0.000 0.000 0.292 182 V C -0.542 175.365 176.094 -0.310 0.000 1.055 182 V CA -0.727 61.186 62.300 -0.644 0.000 1.023 182 V CB 1.016 32.496 31.823 -0.572 0.000 0.992 182 V HN 0.486 nan 8.190 nan 0.000 0.480 183 V N 6.225 126.232 119.914 0.155 0.000 2.378 183 V HA 0.526 4.646 4.120 0.000 0.000 0.288 183 V C -0.124 176.228 176.094 0.431 0.000 1.016 183 V CA -0.319 62.151 62.300 0.284 0.000 0.840 183 V CB 1.107 33.131 31.823 0.335 0.000 0.994 183 V HN 0.829 nan 8.190 nan 0.000 0.431 184 L N 3.276 124.644 121.223 0.242 0.000 2.365 184 L HA 0.597 4.937 4.340 0.000 0.000 0.273 184 L C 0.339 177.020 176.870 -0.315 0.000 1.000 184 L CA -0.394 54.470 54.840 0.039 0.000 0.819 184 L CB 2.275 44.270 42.059 -0.107 0.000 1.284 184 L HN 0.651 nan 8.230 nan 0.000 0.418 185 S N 0.864 116.044 115.700 -0.867 0.000 2.565 185 S HA 0.454 4.924 4.470 0.000 0.000 0.274 185 S C 0.681 174.996 174.600 -0.474 0.000 1.309 185 S CA -0.014 57.511 58.200 -1.125 0.000 1.043 185 S CB 1.158 63.556 63.200 -1.337 0.000 0.939 185 S HN 0.802 nan 8.310 nan 0.000 0.504 186 G N 2.227 110.834 108.800 -0.321 0.000 3.993 186 G HA2 0.236 4.196 3.960 0.000 0.000 0.294 186 G HA3 0.236 4.196 3.960 0.000 0.000 0.294 186 G C -0.627 174.190 174.900 -0.140 0.000 1.043 186 G CA -0.337 44.647 45.100 -0.193 0.000 0.839 186 G HN 0.680 nan 8.290 nan 0.000 0.516 187 D N 0.025 120.316 120.400 -0.182 0.000 2.440 187 D HA 0.233 4.874 4.640 0.000 0.000 0.252 187 D C 0.643 176.828 176.300 -0.192 0.000 1.180 187 D CA -0.577 53.339 54.000 -0.140 0.000 0.894 187 D CB 1.154 41.910 40.800 -0.072 0.000 1.111 187 D HN -0.134 nan 8.370 nan 0.000 0.544 188 D N 1.568 121.804 120.400 -0.274 0.000 2.158 188 D HA -0.205 4.435 4.640 0.000 0.000 0.197 188 D C 1.426 177.247 176.300 -0.799 0.000 0.995 188 D CA 1.054 54.748 54.000 -0.510 0.000 0.846 188 D CB 0.082 40.537 40.800 -0.574 0.000 0.941 188 D HN 0.627 nan 8.370 nan 0.000 0.456 189 H N -0.137 118.672 119.070 -0.435 0.000 2.426 189 H HA -0.079 4.477 4.556 0.001 0.000 0.298 189 H C 1.631 176.879 175.328 -0.134 0.000 1.107 189 H CA 1.769 57.672 56.048 -0.242 0.000 1.298 189 H CB -0.076 29.647 29.762 -0.065 0.000 1.377 189 H HN 0.293 nan 8.280 nan 0.000 0.519 190 T N -3.220 111.329 114.554 -0.008 0.000 3.200 190 T HA 0.577 4.927 4.350 0.000 0.000 0.284 190 T C 1.801 176.527 174.700 0.042 0.000 1.009 190 T CA 0.296 62.424 62.100 0.047 0.000 0.907 190 T CB 0.320 69.238 68.868 0.083 0.000 1.120 190 T HN 0.249 nan 8.240 nan 0.000 0.534 191 A N 1.952 124.750 122.820 -0.037 0.000 1.883 191 A HA 0.047 4.367 4.320 0.000 0.000 0.217 191 A C 2.118 179.745 177.584 0.072 0.000 1.186 191 A CA 1.693 53.731 52.037 0.003 0.000 0.624 191 A CB -0.869 18.164 19.000 0.056 0.000 0.822 191 A HN 0.506 nan 8.150 nan 0.000 0.444 192 L N 0.864 122.119 121.223 0.054 0.000 1.956 192 L HA -0.107 4.233 4.340 0.000 0.000 0.216 192 L C -0.555 176.361 176.870 0.076 0.000 1.073 192 L CA 2.986 57.857 54.840 0.052 0.000 0.762 192 L CB -1.279 40.817 42.059 0.061 0.000 0.889 192 L HN 0.246 nan 8.230 nan 0.000 0.433 193 P HA -0.220 nan 4.420 nan 0.000 0.218 193 P C 1.877 179.240 177.300 0.105 0.000 1.149 193 P CA 1.510 64.657 63.100 0.079 0.000 0.817 193 P CB -0.386 31.360 31.700 0.076 0.000 0.785 194 F N 0.488 120.435 119.950 -0.005 0.000 2.102 194 F HA -0.134 4.393 4.527 0.000 0.000 0.298 194 F C 2.428 178.214 175.800 -0.024 0.000 1.105 194 F CA 1.753 59.749 58.000 -0.007 0.000 1.239 194 F CB -0.611 38.390 39.000 0.002 0.000 0.991 194 F HN -0.276 nan 8.300 nan 0.000 0.474 195 M N -0.505 119.241 119.600 0.243 0.000 2.200 195 M HA -0.143 4.338 4.480 0.000 0.000 0.265 195 M C 2.170 178.467 176.300 -0.005 0.000 1.066 195 M CA 1.211 56.574 55.300 0.105 0.000 1.127 195 M CB -0.444 32.211 32.600 0.090 0.000 1.379 195 M HN 0.181 nan 8.290 nan 0.000 0.420 196 L N -0.796 120.429 121.223 0.003 0.000 2.191 196 L HA -0.210 4.130 4.340 0.000 0.000 0.212 196 L C 1.870 178.708 176.870 -0.052 0.000 1.103 196 L CA 0.689 55.516 54.840 -0.022 0.000 0.769 196 L CB -0.505 41.550 42.059 -0.006 0.000 0.908 196 L HN 0.420 nan 8.230 nan 0.000 0.438 197 C N -0.004 119.248 119.300 -0.080 0.000 2.673 197 C HA 0.363 4.824 4.460 0.000 0.000 0.274 197 C C 1.659 176.545 174.990 -0.174 0.000 1.276 197 C CA 0.390 59.337 59.018 -0.118 0.000 1.701 197 C CB -0.917 26.748 27.740 -0.124 0.000 1.836 197 C HN 0.817 nan 8.230 nan 0.000 0.596 198 G N 0.074 108.763 108.800 -0.186 0.000 2.192 198 G HA2 -0.039 3.922 3.960 0.000 0.000 0.193 198 G HA3 -0.039 3.922 3.960 0.000 0.000 0.193 198 G C 0.345 175.045 174.900 -0.335 0.000 0.999 198 G CA -0.180 44.784 45.100 -0.225 0.000 0.659 198 G HN 0.735 nan 8.290 nan 0.000 0.503 199 G N -1.026 107.564 108.800 -0.349 0.000 2.594 199 G HA2 0.459 4.419 3.960 0.000 0.000 0.243 199 G HA3 0.459 4.419 3.960 0.000 0.000 0.243 199 G C 0.442 175.298 174.900 -0.074 0.000 1.229 199 G CA 0.243 45.198 45.100 -0.241 0.000 0.843 199 G HN 0.396 nan 8.290 nan 0.000 0.578 200 H N -0.371 118.796 119.070 0.162 0.000 2.525 200 H HA 0.353 4.909 4.556 0.000 0.000 0.275 200 H C 1.457 176.826 175.328 0.068 0.000 0.984 200 H CA 1.156 57.250 56.048 0.077 0.000 1.264 200 H CB 0.704 30.483 29.762 0.030 0.000 1.432 200 H HN 0.858 nan 8.280 nan 0.000 0.549 201 G N -1.027 107.899 108.800 0.210 0.000 2.333 201 G HA2 0.339 4.299 3.960 0.000 0.000 0.288 201 G HA3 0.339 4.299 3.960 0.000 0.000 0.288 201 G C -1.888 173.036 174.900 0.040 0.000 1.286 201 G CA -0.413 44.751 45.100 0.107 0.000 0.865 201 G HN 0.023 nan 8.290 nan 0.000 0.506 202 V N 0.432 120.349 119.914 0.006 0.000 2.668 202 V HA 0.477 4.597 4.120 0.000 0.000 0.304 202 V C -0.338 175.705 176.094 -0.086 0.000 1.071 202 V CA -0.475 61.791 62.300 -0.057 0.000 0.894 202 V CB 1.776 33.674 31.823 0.125 0.000 1.008 202 V HN 0.712 nan 8.190 nan 0.000 0.425 203 I N 3.686 124.149 120.570 -0.178 0.000 2.301 203 I HA 0.409 4.579 4.170 0.000 0.000 0.292 203 I C 0.308 176.299 176.117 -0.210 0.000 1.046 203 I CA 0.287 61.466 61.300 -0.202 0.000 1.282 203 I CB 1.420 39.262 38.000 -0.264 0.000 1.409 203 I HN 0.695 nan 8.210 nan 0.000 0.484 204 T N 5.006 119.418 114.554 -0.236 0.000 2.824 204 T HA 0.369 4.719 4.350 0.000 0.000 0.282 204 T C 0.729 175.247 174.700 -0.303 0.000 0.993 204 T CA -0.588 61.303 62.100 -0.348 0.000 0.967 204 T CB 1.709 70.148 68.868 -0.715 0.000 0.960 204 T HN 0.244 nan 8.240 nan 0.000 0.441 205 V N 4.590 124.372 119.914 -0.221 0.000 2.446 205 V HA 0.103 4.223 4.120 0.000 0.000 0.244 205 V C 2.912 178.884 176.094 -0.203 0.000 1.039 205 V CA 1.785 63.988 62.300 -0.163 0.000 1.045 205 V CB -1.019 30.757 31.823 -0.078 0.000 0.681 205 V HN 1.008 nan 8.190 nan 0.000 0.459 206 A N 0.554 123.226 122.820 -0.247 0.000 1.948 206 A HA -0.214 4.106 4.320 0.000 0.000 0.220 206 A C 2.410 179.874 177.584 -0.200 0.000 1.177 206 A CA 2.215 54.156 52.037 -0.161 0.000 0.636 206 A CB -0.822 18.179 19.000 0.001 0.000 0.815 206 A HN 0.593 nan 8.150 nan 0.000 0.449 207 A N 0.144 122.703 122.820 -0.434 0.000 2.024 207 A HA -0.235 4.086 4.320 0.000 0.000 0.220 207 A C 1.891 179.486 177.584 0.019 0.000 1.164 207 A CA 1.632 53.545 52.037 -0.206 0.000 0.643 207 A CB -0.744 18.107 19.000 -0.247 0.000 0.806 207 A HN 0.623 nan 8.150 nan 0.000 0.451 208 N N 0.198 118.909 118.700 0.017 0.000 2.132 208 N HA -0.202 4.539 4.740 0.000 0.000 0.191 208 N C 1.750 177.383 175.510 0.204 0.000 1.015 208 N CA 1.770 54.918 53.050 0.163 0.000 0.864 208 N CB -0.265 38.261 38.487 0.065 0.000 1.006 208 N HN 0.552 nan 8.380 nan 0.000 0.430 209 A N -0.468 122.420 122.820 0.112 0.000 2.063 209 A HA 0.474 4.794 4.320 0.000 0.000 0.211 209 A C 1.050 178.721 177.584 0.146 0.000 1.177 209 A CA 0.809 52.935 52.037 0.147 0.000 0.759 209 A CB 0.405 19.453 19.000 0.081 0.000 0.857 209 A HN 0.211 nan 8.150 nan 0.000 0.468 210 A N -0.208 122.645 122.820 0.055 0.000 3.410 210 A HA 0.564 4.885 4.320 0.000 0.000 0.276 210 A C -1.798 175.761 177.584 -0.041 0.000 0.995 210 A CA -0.757 51.296 52.037 0.027 0.000 0.934 210 A CB 0.373 19.415 19.000 0.069 0.000 1.191 210 A HN 0.121 nan 8.150 nan 0.000 0.511 211 P HA -0.225 nan 4.420 nan 0.000 0.215 211 P C 1.428 178.650 177.300 -0.131 0.000 1.153 211 P CA 1.335 64.274 63.100 -0.268 0.000 0.853 211 P CB 0.333 31.554 31.700 -0.799 0.000 0.788 212 K N -0.616 119.680 120.400 -0.173 0.000 2.031 212 K HA -0.111 4.209 4.320 0.000 0.000 0.205 212 K C 2.182 178.766 176.600 -0.027 0.000 1.049 212 K CA 0.766 56.997 56.287 -0.094 0.000 0.939 212 K CB -0.638 31.808 32.500 -0.089 0.000 0.717 212 K HN -0.095 nan 8.250 nan 0.000 0.438 213 L N 0.819 122.041 121.223 -0.003 0.000 2.012 213 L HA -0.126 4.214 4.340 0.000 0.000 0.210 213 L C 1.992 178.883 176.870 0.033 0.000 1.073 213 L CA 1.673 56.522 54.840 0.015 0.000 0.748 213 L CB -0.729 41.346 42.059 0.026 0.000 0.891 213 L HN 0.211 nan 8.230 nan 0.000 0.431 214 F N 0.018 119.955 119.950 -0.021 0.000 2.146 214 F HA -0.125 4.402 4.527 0.000 0.000 0.298 214 F C 2.344 178.143 175.800 -0.002 0.000 1.096 214 F CA 1.534 59.541 58.000 0.011 0.000 1.275 214 F CB -0.462 38.554 39.000 0.027 0.000 1.008 214 F HN 0.167 nan 8.300 nan 0.000 0.480 215 A N -0.258 122.627 122.820 0.109 0.000 1.933 215 A HA -0.188 4.132 4.320 0.000 0.000 0.218 215 A C 1.917 179.469 177.584 -0.053 0.000 1.175 215 A CA 1.978 54.031 52.037 0.025 0.000 0.628 215 A CB -0.882 18.137 19.000 0.031 0.000 0.814 215 A HN 0.393 nan 8.150 nan 0.000 0.444 216 D N -0.798 119.568 120.400 -0.056 0.000 2.117 216 D HA -0.146 4.494 4.640 0.000 0.000 0.197 216 D C 1.899 178.140 176.300 -0.100 0.000 0.987 216 D CA 1.197 55.160 54.000 -0.063 0.000 0.829 216 D CB -0.364 40.408 40.800 -0.046 0.000 0.961 216 D HN 0.335 nan 8.370 nan 0.000 0.460 217 M N 0.540 120.044 119.600 -0.160 0.000 2.086 217 M HA -0.165 4.316 4.480 0.000 0.000 0.261 217 M C 2.072 178.240 176.300 -0.220 0.000 1.067 217 M CA 1.348 56.524 55.300 -0.207 0.000 1.116 217 M CB -0.726 31.691 32.600 -0.305 0.000 1.348 217 M HN 0.100 nan 8.290 nan 0.000 0.407 218 C N -0.144 118.981 119.300 -0.291 0.000 2.413 218 C HA -0.150 4.310 4.460 0.000 0.000 0.276 218 C C 2.877 177.811 174.990 -0.094 0.000 1.248 218 C CA 1.239 60.142 59.018 -0.193 0.000 1.742 218 C CB -1.266 26.386 27.740 -0.147 0.000 2.017 218 C HN 0.599 nan 8.230 nan 0.000 0.481 219 R N 1.068 121.522 120.500 -0.076 0.000 2.073 219 R HA -0.138 4.202 4.340 0.000 0.000 0.234 219 R C 2.275 178.549 176.300 -0.042 0.000 1.134 219 R CA 1.807 57.880 56.100 -0.045 0.000 0.952 219 R CB -0.445 29.834 30.300 -0.035 0.000 0.850 219 R HN 0.485 nan 8.270 nan 0.000 0.433 220 A N 0.726 123.514 122.820 -0.052 0.000 1.883 220 A HA -0.152 4.169 4.320 0.000 0.000 0.217 220 A C 2.373 179.934 177.584 -0.039 0.000 1.186 220 A CA 1.877 53.888 52.037 -0.043 0.000 0.624 220 A CB -0.898 18.075 19.000 -0.046 0.000 0.822 220 A HN 0.561 nan 8.150 nan 0.000 0.444 221 A N -0.421 122.369 122.820 -0.050 0.000 1.877 221 A HA -0.035 4.285 4.320 0.000 0.000 0.216 221 A C 2.153 179.720 177.584 -0.030 0.000 1.186 221 A CA 1.532 53.546 52.037 -0.038 0.000 0.620 221 A CB -0.621 18.353 19.000 -0.043 0.000 0.822 221 A HN 0.473 nan 8.150 nan 0.000 0.443 222 L N -1.004 120.202 121.223 -0.029 0.000 2.201 222 L HA -0.166 4.175 4.340 0.000 0.000 0.212 222 L C 2.513 179.369 176.870 -0.023 0.000 1.105 222 L CA 1.018 55.844 54.840 -0.024 0.000 0.775 222 L CB -0.353 41.698 42.059 -0.013 0.000 0.913 222 L HN 0.483 nan 8.230 nan 0.000 0.440 223 Q N -0.278 119.508 119.800 -0.022 0.000 2.451 223 Q HA 0.064 4.404 4.340 0.000 0.000 0.206 223 Q C 1.314 177.303 176.000 -0.019 0.000 0.947 223 Q CA 0.522 56.314 55.803 -0.019 0.000 0.937 223 Q CB 0.374 29.102 28.738 -0.017 0.000 1.025 223 Q HN 0.561 nan 8.270 nan 0.000 0.511 224 G N 1.926 110.713 108.800 -0.022 0.000 2.147 224 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 224 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 224 G C -0.289 174.600 174.900 -0.017 0.000 1.005 224 G CA 0.289 45.377 45.100 -0.021 0.000 0.713 224 G HN 0.362 nan 8.290 nan 0.000 0.515 225 D N 0.351 120.740 120.400 -0.019 0.000 2.517 225 D HA 0.373 5.013 4.640 0.000 0.000 0.220 225 D C 1.772 178.063 176.300 -0.016 0.000 1.158 225 D CA -0.508 53.482 54.000 -0.017 0.000 0.992 225 D CB -0.323 40.467 40.800 -0.018 0.000 1.058 225 D HN 0.345 nan 8.370 nan 0.000 0.516 226 I N 1.993 122.556 120.570 -0.012 0.000 2.202 226 I HA -0.247 3.924 4.170 0.000 0.000 0.242 226 I C 2.429 178.542 176.117 -0.007 0.000 1.091 226 I CA 0.925 62.220 61.300 -0.009 0.000 1.368 226 I CB -0.113 37.883 38.000 -0.006 0.000 1.058 226 I HN 0.353 nan 8.210 nan 0.000 0.410 227 A N 0.793 123.609 122.820 -0.007 0.000 1.873 227 A HA -0.255 4.065 4.320 0.000 0.000 0.218 227 A C 2.269 179.848 177.584 -0.008 0.000 1.193 227 A CA 1.892 53.926 52.037 -0.006 0.000 0.629 227 A CB -0.945 18.052 19.000 -0.005 0.000 0.826 227 A HN 0.384 nan 8.150 nan 0.000 0.447 228 L N -0.477 120.739 121.223 -0.013 0.000 2.056 228 L HA -0.004 4.336 4.340 0.000 0.000 0.207 228 L C 2.734 179.590 176.870 -0.023 0.000 1.078 228 L CA 2.135 56.964 54.840 -0.017 0.000 0.749 228 L CB -0.829 41.219 42.059 -0.020 0.000 0.901 228 L HN 0.359 nan 8.230 nan 0.000 0.433 229 A N -0.420 122.385 122.820 -0.025 0.000 1.908 229 A HA -0.241 4.079 4.320 0.000 0.000 0.218 229 A C 2.427 180.001 177.584 -0.017 0.000 1.181 229 A CA 1.896 53.914 52.037 -0.032 0.000 0.627 229 A CB -0.572 18.409 19.000 -0.031 0.000 0.818 229 A HN 0.489 nan 8.150 nan 0.000 0.445 230 R N -0.887 119.610 120.500 -0.004 0.000 2.091 230 R HA -0.172 4.168 4.340 0.000 0.000 0.238 230 R C 2.307 178.611 176.300 0.006 0.000 1.136 230 R CA 1.626 57.731 56.100 0.009 0.000 0.959 230 R CB -0.234 30.072 30.300 0.010 0.000 0.856 230 R HN 0.661 nan 8.270 nan 0.000 0.437 231 E N 1.163 121.361 120.200 -0.004 0.000 2.047 231 E HA -0.116 4.235 4.350 0.000 0.000 0.191 231 E C 1.880 178.471 176.600 -0.014 0.000 0.987 231 E CA 1.240 57.636 56.400 -0.007 0.000 0.799 231 E CB -0.250 29.445 29.700 -0.009 0.000 0.752 231 E HN 0.241 nan 8.360 nan 0.000 0.449 232 L N 1.017 122.226 121.223 -0.023 0.000 2.046 232 L HA -0.161 4.179 4.340 0.000 0.000 0.208 232 L C 2.672 179.521 176.870 -0.035 0.000 1.077 232 L CA 1.525 56.344 54.840 -0.034 0.000 0.747 232 L CB -0.851 41.178 42.059 -0.050 0.000 0.896 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 N N 0.423 119.113 118.700 -0.016 0.000 2.149 233 N HA -0.260 4.481 4.740 0.000 0.000 0.188 233 N C 1.549 177.063 175.510 0.006 0.000 1.019 233 N CA 1.914 54.985 53.050 0.034 0.000 0.857 233 N CB 0.018 38.557 38.487 0.086 0.000 0.997 233 N HN 0.318 nan 8.380 nan 0.000 0.426 234 D N 0.332 120.733 120.400 0.002 0.000 2.117 234 D HA -0.091 4.550 4.640 0.000 0.000 0.197 234 D C 2.057 178.325 176.300 -0.054 0.000 0.987 234 D CA 1.096 55.090 54.000 -0.009 0.000 0.829 234 D CB 0.041 40.843 40.800 0.003 0.000 0.961 234 D HN 0.198 nan 8.370 nan 0.000 0.460 235 R N -0.616 119.850 120.500 -0.057 0.000 2.127 235 R HA -0.020 4.320 4.340 0.000 0.000 0.238 235 R C 2.220 178.444 176.300 -0.126 0.000 1.134 235 R CA 0.824 56.884 56.100 -0.067 0.000 0.975 235 R CB -0.206 30.069 30.300 -0.043 0.000 0.865 235 R HN 0.285 nan 8.270 nan 0.000 0.447 236 L N -0.046 121.047 121.223 -0.216 0.000 2.418 236 L HA 0.001 4.341 4.340 0.000 0.000 0.218 236 L C 1.899 178.281 176.870 -0.814 0.000 1.125 236 L CA 0.423 55.003 54.840 -0.434 0.000 0.835 236 L CB -0.111 41.695 42.059 -0.422 0.000 0.953 236 L HN 0.167 nan 8.230 nan 0.000 0.454 237 I N 0.418 120.651 120.570 -0.561 0.000 2.264 237 I HA -0.218 3.952 4.170 0.000 0.000 0.248 237 I C -0.375 175.660 176.117 -0.138 0.000 1.111 237 I CA 1.364 62.455 61.300 -0.349 0.000 1.382 237 I CB -1.222 36.767 38.000 -0.019 0.000 1.060 237 I HN 0.222 nan 8.210 nan 0.000 0.418 238 P HA -0.157 nan 4.420 nan 0.000 0.216 238 P C 1.800 179.095 177.300 -0.008 0.000 1.150 238 P CA 1.540 64.626 63.100 -0.022 0.000 0.837 238 P CB 0.003 31.691 31.700 -0.020 0.000 0.786 239 I N -2.432 118.093 120.570 -0.074 0.000 2.252 239 I HA -0.259 3.911 4.170 0.000 0.000 0.245 239 I C 2.184 178.359 176.117 0.096 0.000 1.102 239 I CA 1.286 62.579 61.300 -0.010 0.000 1.385 239 I CB -0.789 37.195 38.000 -0.027 0.000 1.064 239 I HN -0.075 nan 8.210 nan 0.000 0.414 240 Y N 0.965 121.277 120.300 0.021 0.000 2.151 240 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 240 Y C 2.154 178.075 175.900 0.034 0.000 1.166 240 Y CA 0.924 58.975 58.100 -0.082 0.000 1.163 240 Y CB -1.231 37.146 38.460 -0.139 0.000 0.974 240 Y HN 0.245 nan 8.280 nan 0.000 0.511 241 D N -1.332 119.246 120.400 0.297 0.000 2.349 241 D HA -0.006 4.634 4.640 0.000 0.000 0.224 241 D C 1.635 178.056 176.300 0.200 0.000 1.029 241 D CA 1.199 55.383 54.000 0.305 0.000 0.879 241 D CB -0.138 40.797 40.800 0.226 0.000 0.906 241 D HN 0.527 nan 8.370 nan 0.000 0.528 242 T N -3.884 110.761 114.554 0.151 0.000 2.958 242 T HA 0.102 4.452 4.350 0.000 0.000 0.256 242 T C 1.644 176.370 174.700 0.044 0.000 0.983 242 T CA -0.286 61.868 62.100 0.091 0.000 0.924 242 T CB 0.125 69.025 68.868 0.053 0.000 1.136 242 T HN -0.164 nan 8.240 nan 0.000 0.506 243 M N 0.899 120.509 119.600 0.018 0.000 2.374 243 M HA 0.287 4.768 4.480 0.000 0.000 0.264 243 M C 0.241 176.240 176.300 -0.503 0.000 1.067 243 M CA 0.819 55.980 55.300 -0.232 0.000 1.103 243 M CB -1.122 31.294 32.600 -0.307 0.000 1.402 243 M HN 0.321 nan 8.290 nan 0.000 0.444 244 F N -1.243 118.742 119.950 0.058 0.000 2.764 244 F HA 0.116 4.643 4.527 0.000 0.000 0.310 244 F C 1.901 177.732 175.800 0.051 0.000 1.124 244 F CA -0.598 57.435 58.000 0.055 0.000 1.252 244 F CB -0.772 38.271 39.000 0.071 0.000 1.010 244 F HN 0.221 nan 8.300 nan 0.000 0.518 245 C N -1.206 118.175 119.300 0.135 0.000 2.419 245 C HA 0.046 4.506 4.460 0.000 0.000 0.281 245 C C 0.832 175.857 174.990 0.060 0.000 1.336 245 C CA 0.398 59.469 59.018 0.089 0.000 1.770 245 C CB -1.085 26.680 27.740 0.042 0.000 1.929 245 C HN 0.415 nan 8.230 nan 0.000 0.509 246 E N 0.134 120.360 120.200 0.045 0.000 2.416 246 E HA 0.449 4.799 4.350 0.000 0.000 0.273 246 E C -2.924 173.710 176.600 0.056 0.000 0.935 246 E CA -2.192 54.230 56.400 0.037 0.000 0.784 246 E CB 1.245 30.943 29.700 -0.003 0.000 1.301 246 E HN -0.026 nan 8.360 nan 0.000 0.454 247 P HA -0.022 nan 4.420 nan 0.000 0.268 247 P C -0.551 176.780 177.300 0.052 0.000 1.204 247 P CA 0.134 63.289 63.100 0.093 0.000 0.768 247 P CB 0.652 32.393 31.700 0.067 0.000 0.842 248 S N 3.825 119.570 115.700 0.075 0.000 2.562 248 S HA 0.183 4.653 4.470 0.000 0.000 0.281 248 S C -1.584 173.018 174.600 0.003 0.000 1.333 248 S CA -0.948 57.229 58.200 -0.038 0.000 1.052 248 S CB -0.271 62.905 63.200 -0.040 0.000 0.884 248 S HN 0.347 nan 8.310 nan 0.000 0.506 249 P HA 0.320 nan 4.420 nan 0.000 0.257 249 P C 0.525 177.796 177.300 -0.048 0.000 1.737 249 P CA -0.190 62.869 63.100 -0.069 0.000 1.130 249 P CB 0.070 31.742 31.700 -0.047 0.000 1.572 250 A N 1.308 124.111 122.820 -0.029 0.000 1.883 250 A HA -0.099 4.222 4.320 0.000 0.000 0.217 250 A C 2.290 179.887 177.584 0.022 0.000 1.186 250 A CA 2.179 54.218 52.037 0.004 0.000 0.624 250 A CB -1.234 17.768 19.000 0.004 0.000 0.822 250 A HN 0.310 nan 8.150 nan 0.000 0.444 251 A N -0.135 122.666 122.820 -0.030 0.000 1.872 251 A HA 0.025 4.345 4.320 0.000 0.000 0.214 251 A C 0.394 177.996 177.584 0.029 0.000 1.187 251 A CA 1.501 53.538 52.037 -0.001 0.000 0.614 251 A CB -1.374 17.585 19.000 -0.068 0.000 0.826 251 A HN 0.499 nan 8.150 nan 0.000 0.442 252 P HA -0.139 nan 4.420 nan 0.000 0.217 252 P C 1.094 178.395 177.300 0.001 0.000 1.150 252 P CA 1.286 64.366 63.100 -0.035 0.000 0.832 252 P CB -0.110 31.533 31.700 -0.095 0.000 0.787 253 K N -1.178 119.221 120.400 -0.002 0.000 2.026 253 K HA -0.171 4.149 4.320 0.000 0.000 0.208 253 K C 2.143 178.735 176.600 -0.013 0.000 1.048 253 K CA 1.516 57.793 56.287 -0.017 0.000 0.929 253 K CB -0.613 31.877 32.500 -0.017 0.000 0.713 253 K HN 0.129 nan 8.250 nan 0.000 0.439 254 W N 1.288 122.533 121.300 -0.092 0.000 2.358 254 W HA -0.201 4.460 4.660 0.001 0.000 0.303 254 W C 2.146 178.618 176.519 -0.079 0.000 1.208 254 W CA 2.021 59.312 57.345 -0.090 0.000 1.274 254 W CB -0.189 29.227 29.460 -0.073 0.000 1.138 254 W HN 0.098 nan 8.180 nan 0.000 0.515 255 A N -0.406 122.499 122.820 0.142 0.000 1.877 255 A HA -0.211 4.110 4.320 0.000 0.000 0.216 255 A C 1.950 179.437 177.584 -0.161 0.000 1.186 255 A CA 2.343 54.393 52.037 0.022 0.000 0.620 255 A CB -1.241 17.816 19.000 0.095 0.000 0.822 255 A HN 0.151 nan 8.150 nan 0.000 0.443 256 V N 0.949 120.788 119.914 -0.125 0.000 2.626 256 V HA -0.204 3.916 4.120 0.000 0.000 0.252 256 V C 2.928 178.838 176.094 -0.307 0.000 1.067 256 V CA 2.163 64.361 62.300 -0.170 0.000 1.081 256 V CB -0.781 30.991 31.823 -0.085 0.000 0.686 256 V HN 0.835 nan 8.190 nan 0.000 0.468 257 S N 1.156 116.628 115.700 -0.381 0.000 2.406 257 S HA -0.085 4.385 4.470 0.000 0.000 0.228 257 S C 2.096 176.357 174.600 -0.566 0.000 1.020 257 S CA 1.173 59.087 58.200 -0.475 0.000 0.965 257 S CB -0.364 62.521 63.200 -0.525 0.000 0.798 257 S HN 0.536 nan 8.310 nan 0.000 0.488 258 A N 1.808 124.187 122.820 -0.736 0.000 1.972 258 A HA 0.206 4.526 4.320 0.000 0.000 0.219 258 A C 2.148 179.513 177.584 -0.365 0.000 1.169 258 A CA 1.240 52.891 52.037 -0.643 0.000 0.635 258 A CB -0.757 17.811 19.000 -0.721 0.000 0.810 258 A HN 0.609 nan 8.150 nan 0.000 0.446 259 L N -1.147 119.879 121.223 -0.328 0.000 2.599 259 L HA 0.203 4.543 4.340 0.000 0.000 0.230 259 L C 1.521 178.194 176.870 -0.328 0.000 1.141 259 L CA 0.434 55.101 54.840 -0.288 0.000 0.877 259 L CB -0.412 41.468 42.059 -0.298 0.000 1.009 259 L HN 0.554 nan 8.230 nan 0.000 0.447 260 G N 1.018 109.622 108.800 -0.327 0.000 2.160 260 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 260 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 260 G C 0.820 175.528 174.900 -0.320 0.000 1.022 260 G CA 0.184 45.108 45.100 -0.293 0.000 0.741 260 G HN 0.476 nan 8.290 nan 0.000 0.508 261 R N -1.013 119.265 120.500 -0.369 0.000 2.476 261 R HA 0.461 4.801 4.340 0.000 0.000 0.276 261 R C 1.079 177.188 176.300 -0.318 0.000 0.941 261 R CA 0.708 56.577 56.100 -0.385 0.000 1.088 261 R CB 0.438 30.406 30.300 -0.553 0.000 1.216 261 R HN 1.000 nan 8.270 nan 0.000 0.533 262 C N -1.778 117.340 119.300 -0.303 0.000 3.253 262 C HA 0.493 4.954 4.460 0.000 0.000 0.362 262 C C -1.551 173.269 174.990 -0.284 0.000 1.487 262 C CA -1.180 57.670 59.018 -0.279 0.000 1.179 262 C CB 1.510 29.120 27.740 -0.215 0.000 1.660 262 C HN 0.010 nan 8.230 nan 0.000 0.438 263 E N 0.734 120.771 120.200 -0.271 0.000 2.222 263 E HA 0.446 4.796 4.350 0.000 0.000 0.267 263 E C -2.271 174.081 176.600 -0.413 0.000 0.963 263 E CA -2.094 54.072 56.400 -0.390 0.000 0.837 263 E CB 1.099 30.540 29.700 -0.432 0.000 1.183 263 E HN 0.501 nan 8.360 nan 0.000 0.403 264 P HA -0.015 nan 4.420 nan 0.000 0.242 264 P C -0.256 176.968 177.300 -0.127 0.000 1.197 264 P CA 0.543 63.524 63.100 -0.199 0.000 0.765 264 P CB 0.084 31.796 31.700 0.020 0.000 0.936 265 H N 0.323 119.406 119.070 0.022 0.000 2.928 265 H HA 0.188 4.744 4.556 0.000 0.000 0.338 265 H C 0.786 176.122 175.328 0.012 0.000 1.047 265 H CA -0.141 55.919 56.048 0.020 0.000 1.435 265 H CB 0.269 30.038 29.762 0.012 0.000 1.428 265 H HN -0.049 nan 8.280 nan 0.000 0.590 266 V N 1.062 121.056 119.914 0.134 0.000 3.141 266 V HA 0.620 4.740 4.120 0.000 0.000 0.312 266 V C 0.094 176.222 176.094 0.057 0.000 1.157 266 V CA -1.391 60.952 62.300 0.071 0.000 1.041 266 V CB 2.513 34.364 31.823 0.047 0.000 1.071 266 V HN 0.607 nan 8.190 nan 0.000 0.441 267 R N 1.312 121.834 120.500 0.036 0.000 2.368 267 R HA 0.624 4.964 4.340 0.000 0.000 0.302 267 R C -0.690 175.622 176.300 0.020 0.000 1.002 267 R CA -0.776 55.339 56.100 0.026 0.000 0.929 267 R CB 1.602 31.915 30.300 0.022 0.000 1.073 267 R HN 0.692 nan 8.270 nan 0.000 0.464 268 L N 4.626 125.858 121.223 0.016 0.000 2.559 268 L HA -0.015 4.325 4.340 0.000 0.000 0.282 268 L C -0.904 175.971 176.870 0.008 0.000 1.232 268 L CA -0.668 54.179 54.840 0.011 0.000 0.885 268 L CB 0.275 42.338 42.059 0.008 0.000 1.131 268 L HN 0.493 nan 8.230 nan 0.000 0.498 269 P HA 0.094 nan 4.420 nan 0.000 0.255 269 P C 0.097 177.404 177.300 0.011 0.000 1.248 269 P CA 0.293 63.396 63.100 0.006 0.000 0.807 269 P CB 0.350 32.051 31.700 0.001 0.000 1.150 270 L N 0.925 122.157 121.223 0.014 0.000 2.395 270 L HA 0.295 4.636 4.340 0.000 0.000 0.269 270 L C 0.687 177.570 176.870 0.022 0.000 1.133 270 L CA -0.820 54.032 54.840 0.019 0.000 0.812 270 L CB 1.238 43.309 42.059 0.020 0.000 1.125 270 L HN -0.191 nan 8.230 nan 0.000 0.452 271 V N -0.069 119.859 119.914 0.023 0.000 2.864 271 V HA 0.660 4.781 4.120 0.000 0.000 0.314 271 V C -2.384 173.728 176.094 0.030 0.000 1.073 271 V CA -1.976 60.340 62.300 0.027 0.000 0.956 271 V CB 1.345 33.179 31.823 0.019 0.000 1.023 271 V HN 0.586 nan 8.190 nan 0.000 0.435 272 P HA 0.242 nan 4.420 nan 0.000 0.273 272 P C -0.448 176.861 177.300 0.014 0.000 1.250 272 P CA -0.487 62.644 63.100 0.052 0.000 0.793 272 P CB 0.736 32.493 31.700 0.095 0.000 1.011 273 L N 1.546 122.768 121.223 -0.001 0.000 2.513 273 L HA 0.091 4.431 4.340 0.000 0.000 0.272 273 L C 0.993 177.770 176.870 -0.155 0.000 1.187 273 L CA 0.674 55.455 54.840 -0.098 0.000 0.895 273 L CB -0.469 41.488 42.059 -0.169 0.000 1.147 273 L HN 0.562 nan 8.230 nan 0.000 0.483 274 T N 0.367 114.838 114.554 -0.138 0.000 2.726 274 T HA 0.100 4.450 4.350 0.000 0.000 0.294 274 T C 0.990 175.570 174.700 -0.200 0.000 1.013 274 T CA 0.192 62.217 62.100 -0.125 0.000 0.996 274 T CB 0.484 69.302 68.868 -0.084 0.000 1.016 274 T HN 0.771 nan 8.240 nan 0.000 0.529 275 E N 0.480 120.588 120.200 -0.153 0.000 2.085 275 E HA -0.285 4.065 4.350 0.000 0.000 0.194 275 E C 1.994 178.480 176.600 -0.189 0.000 0.994 275 E CA 1.628 57.924 56.400 -0.172 0.000 0.801 275 E CB -0.240 29.402 29.700 -0.095 0.000 0.743 275 E HN 0.770 nan 8.360 nan 0.000 0.453 276 N N -0.328 118.289 118.700 -0.139 0.000 2.120 276 N HA -0.114 4.626 4.740 0.000 0.000 0.188 276 N C 1.817 177.236 175.510 -0.152 0.000 1.024 276 N CA 1.888 54.868 53.050 -0.117 0.000 0.852 276 N CB -0.524 37.918 38.487 -0.076 0.000 1.003 276 N HN 0.202 nan 8.380 nan 0.000 0.424 277 G N -0.433 108.257 108.800 -0.184 0.000 2.408 277 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 277 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 277 G C 1.425 176.112 174.900 -0.355 0.000 1.150 277 G CA 0.509 45.485 45.100 -0.206 0.000 0.776 277 G HN 0.420 nan 8.290 nan 0.000 0.542 278 Q N 0.377 119.826 119.800 -0.585 0.000 2.096 278 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 278 Q C 3.001 178.649 176.000 -0.587 0.000 0.982 278 Q CA 1.376 56.538 55.803 -1.068 0.000 0.850 278 Q CB -0.322 27.639 28.738 -1.296 0.000 0.901 278 Q HN 0.463 nan 8.270 nan 0.000 0.422 279 A N 1.595 124.226 122.820 -0.315 0.000 1.908 279 A HA -0.258 4.063 4.320 0.000 0.000 0.218 279 A C 1.943 179.470 177.584 -0.094 0.000 1.181 279 A CA 1.750 53.699 52.037 -0.147 0.000 0.627 279 A CB -0.364 18.576 19.000 -0.100 0.000 0.818 279 A HN 0.214 nan 8.150 nan 0.000 0.445 280 K N -0.616 119.722 120.400 -0.104 0.000 2.026 280 K HA -0.061 4.259 4.320 0.000 0.000 0.208 280 K C 1.889 178.478 176.600 -0.017 0.000 1.048 280 K CA 1.457 57.716 56.287 -0.048 0.000 0.929 280 K CB -0.415 32.060 32.500 -0.043 0.000 0.713 280 K HN 0.299 nan 8.250 nan 0.000 0.439 281 V N 1.488 121.380 119.914 -0.037 0.000 2.358 281 V HA -0.222 3.898 4.120 0.000 0.000 0.246 281 V C 2.426 178.614 176.094 0.155 0.000 1.047 281 V CA 1.611 63.951 62.300 0.067 0.000 1.035 281 V CB -0.509 31.388 31.823 0.123 0.000 0.658 281 V HN 0.315 nan 8.190 nan 0.000 0.452 282 R N 0.391 120.996 120.500 0.175 0.000 2.073 282 R HA -0.177 4.163 4.340 0.000 0.000 0.234 282 R C 2.304 178.670 176.300 0.110 0.000 1.134 282 R CA 1.738 57.974 56.100 0.226 0.000 0.952 282 R CB -0.462 29.973 30.300 0.226 0.000 0.850 282 R HN 0.475 nan 8.270 nan 0.000 0.433 283 A N 0.557 123.414 122.820 0.061 0.000 1.933 283 A HA -0.113 4.207 4.320 0.000 0.000 0.218 283 A C 2.305 179.912 177.584 0.037 0.000 1.175 283 A CA 1.726 53.787 52.037 0.039 0.000 0.628 283 A CB -0.654 18.358 19.000 0.020 0.000 0.814 283 A HN 0.561 nan 8.150 nan 0.000 0.444 284 A N -0.371 122.475 122.820 0.043 0.000 1.897 284 A HA 0.066 4.387 4.320 0.000 0.000 0.215 284 A C 2.139 179.744 177.584 0.035 0.000 1.181 284 A CA 1.248 53.305 52.037 0.033 0.000 0.620 284 A CB -0.539 18.483 19.000 0.037 0.000 0.821 284 A HN 0.451 nan 8.150 nan 0.000 0.443 285 L N -0.591 120.667 121.223 0.060 0.000 2.042 285 L HA -0.238 4.102 4.340 0.000 0.000 0.210 285 L C 2.609 179.502 176.870 0.037 0.000 1.076 285 L CA 1.845 56.717 54.840 0.054 0.000 0.749 285 L CB -0.429 41.673 42.059 0.072 0.000 0.893 285 L HN 0.370 nan 8.230 nan 0.000 0.432 286 K N -0.186 120.238 120.400 0.039 0.000 2.057 286 K HA -0.106 4.214 4.320 0.000 0.000 0.206 286 K C 2.246 178.856 176.600 0.018 0.000 1.050 286 K CA 1.272 57.575 56.287 0.027 0.000 0.935 286 K CB -0.256 32.262 32.500 0.029 0.000 0.715 286 K HN 0.265 nan 8.250 nan 0.000 0.439 287 A N 1.472 124.302 122.820 0.016 0.000 1.933 287 A HA -0.152 4.168 4.320 0.000 0.000 0.218 287 A C 2.046 179.629 177.584 -0.002 0.000 1.175 287 A CA 2.071 54.112 52.037 0.006 0.000 0.628 287 A CB -0.534 18.469 19.000 0.004 0.000 0.814 287 A HN 0.382 nan 8.150 nan 0.000 0.444 288 S N -1.745 113.953 115.700 -0.003 0.000 2.603 288 S HA 0.375 4.845 4.470 0.000 0.000 0.220 288 S C 1.322 175.922 174.600 0.001 0.000 0.967 288 S CA 0.934 59.127 58.200 -0.011 0.000 0.920 288 S CB -0.422 62.766 63.200 -0.020 0.000 0.773 288 S HN 1.928 nan 8.310 nan 0.000 0.529 289 G N 1.208 110.013 108.800 0.008 0.000 2.143 289 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 289 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 289 G C 0.739 175.650 174.900 0.020 0.000 0.991 289 G CA 0.387 45.494 45.100 0.011 0.000 0.689 289 G HN 0.491 nan 8.290 nan 0.000 0.522 290 Q N -1.611 118.205 119.800 0.026 0.000 2.354 290 Q HA 0.441 4.781 4.340 0.000 0.000 0.203 290 Q C 1.157 177.173 176.000 0.027 0.000 0.933 290 Q CA 0.740 56.567 55.803 0.040 0.000 0.901 290 Q CB 0.399 29.171 28.738 0.056 0.000 1.007 290 Q HN 0.647 nan 8.270 nan 0.000 0.495 291 L N 0.000 121.234 121.223 0.018 0.000 2.949 291 L HA 0.000 4.340 4.340 0.000 0.000 0.249 291 L CA 0.000 54.843 54.840 0.006 0.000 0.813 291 L CB 0.000 42.063 42.059 0.007 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502