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 1d9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NCAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N -2.104 118.445 120.570 -0.036 0.000 2.892 2 I HA 0.798 4.968 4.170 0.000 0.000 0.306 2 I C -0.616 175.445 176.117 -0.095 0.000 1.078 2 I CA -0.620 60.633 61.300 -0.079 0.000 1.032 2 I CB 2.663 40.571 38.000 -0.152 0.000 1.229 2 I HN 0.047 nan 8.210 nan 0.000 0.435 3 T N 3.635 118.147 114.554 -0.070 0.000 2.786 3 T HA 0.508 4.858 4.350 0.000 0.000 0.283 3 T C -0.420 174.282 174.700 0.004 0.000 0.992 3 T CA -0.434 61.657 62.100 -0.015 0.000 0.954 3 T CB 1.557 70.450 68.868 0.041 0.000 0.934 3 T HN 0.404 nan 8.240 nan 0.000 0.440 4 V N 4.426 124.355 119.914 0.026 0.000 2.370 4 V HA 0.276 4.396 4.120 0.000 0.000 0.279 4 V C -0.719 175.571 176.094 0.327 0.000 1.029 4 V CA -0.930 61.428 62.300 0.097 0.000 0.870 4 V CB 0.527 32.336 31.823 -0.023 0.000 0.984 4 V HN 0.736 nan 8.190 nan 0.000 0.451 5 Y N 3.966 124.365 120.300 0.164 0.000 2.624 5 Y HA 0.212 4.762 4.550 0.000 0.000 0.354 5 Y C 0.746 176.834 175.900 0.313 0.000 1.051 5 Y CA -0.756 57.484 58.100 0.234 0.000 1.377 5 Y CB 0.119 38.735 38.460 0.260 0.000 1.168 5 Y HN 0.708 nan 8.280 nan 0.000 0.525 6 N N 1.760 120.621 118.700 0.268 0.000 2.500 6 N HA 0.250 4.990 4.740 0.000 0.000 0.236 6 N C 0.957 176.508 175.510 0.067 0.000 1.022 6 N CA -0.007 53.154 53.050 0.186 0.000 0.935 6 N CB 0.804 39.389 38.487 0.163 0.000 1.147 6 N HN 0.703 nan 8.380 nan 0.000 0.512 7 G N 1.637 110.437 108.800 0.000 0.000 2.777 7 G HA2 -0.104 3.856 3.960 0.000 0.000 0.211 7 G HA3 -0.104 3.856 3.960 0.000 0.000 0.211 7 G C 0.598 175.346 174.900 -0.253 0.000 1.149 7 G CA 0.093 45.153 45.100 -0.067 0.000 0.785 7 G HN 0.548 nan 8.290 nan 0.000 0.536 8 Q N 0.812 120.366 119.800 -0.410 0.000 2.368 8 Q HA 0.121 4.461 4.340 0.000 0.000 0.237 8 Q C 0.089 175.899 176.000 -0.316 0.000 0.987 8 Q CA -0.496 54.965 55.803 -0.569 0.000 0.896 8 Q CB 0.206 28.206 28.738 -1.231 0.000 1.241 8 Q HN 0.400 nan 8.270 nan 0.000 0.485 9 H N 2.398 121.357 119.070 -0.185 0.000 2.972 9 H HA -0.028 4.529 4.556 0.001 0.000 0.343 9 H C 0.655 175.969 175.328 -0.022 0.000 1.054 9 H CA 0.560 56.569 56.048 -0.064 0.000 1.412 9 H CB 0.875 30.601 29.762 -0.061 0.000 1.385 9 H HN 0.657 nan 8.280 nan 0.000 0.600 10 K N 1.953 122.441 120.400 0.147 0.000 2.063 10 K HA -0.218 4.102 4.320 0.000 0.000 0.208 10 K C 2.015 178.687 176.600 0.119 0.000 1.048 10 K CA 1.759 58.113 56.287 0.112 0.000 0.928 10 K CB 0.063 32.621 32.500 0.097 0.000 0.713 10 K HN 0.650 nan 8.250 nan 0.000 0.442 11 E N 0.635 120.906 120.200 0.118 0.000 2.038 11 E HA -0.263 4.088 4.350 0.000 0.000 0.195 11 E C 1.934 178.604 176.600 0.117 0.000 1.000 11 E CA 1.343 57.804 56.400 0.102 0.000 0.803 11 E CB -0.135 29.613 29.700 0.081 0.000 0.750 11 E HN 0.318 nan 8.360 nan 0.000 0.448 12 A N 1.373 124.260 122.820 0.112 0.000 1.859 12 A HA -0.213 4.107 4.320 0.000 0.000 0.217 12 A C 2.497 180.216 177.584 0.226 0.000 1.198 12 A CA 2.568 54.681 52.037 0.126 0.000 0.629 12 A CB -1.192 17.837 19.000 0.047 0.000 0.830 12 A HN 0.487 nan 8.150 nan 0.000 0.446 13 A N -1.650 121.322 122.820 0.255 0.000 1.933 13 A HA -0.161 4.159 4.320 0.000 0.000 0.218 13 A C 2.135 179.874 177.584 0.259 0.000 1.175 13 A CA 2.071 54.329 52.037 0.369 0.000 0.628 13 A CB -0.455 18.738 19.000 0.321 0.000 0.814 13 A HN 0.552 nan 8.150 nan 0.000 0.444 14 Q N -0.517 119.394 119.800 0.185 0.000 2.230 14 Q HA 0.110 4.451 4.340 0.000 0.000 0.202 14 Q C 2.029 178.122 176.000 0.154 0.000 0.963 14 Q CA 1.461 57.354 55.803 0.150 0.000 0.866 14 Q CB -0.471 28.334 28.738 0.112 0.000 0.931 14 Q HN 0.586 nan 8.270 nan 0.000 0.452 15 A N -0.283 122.631 122.820 0.157 0.000 1.858 15 A HA -0.155 4.165 4.320 0.000 0.000 0.216 15 A C 2.141 179.841 177.584 0.193 0.000 1.190 15 A CA 2.021 54.149 52.037 0.151 0.000 0.617 15 A CB -1.199 17.880 19.000 0.131 0.000 0.827 15 A HN 0.406 nan 8.150 nan 0.000 0.443 16 V N -2.337 117.711 119.914 0.224 0.000 2.379 16 V HA 0.017 4.138 4.120 0.000 0.000 0.245 16 V C 2.568 178.870 176.094 0.346 0.000 1.044 16 V CA 1.663 64.138 62.300 0.291 0.000 1.036 16 V CB -1.576 30.345 31.823 0.163 0.000 0.664 16 V HN 0.542 nan 8.190 nan 0.000 0.453 17 A N 0.944 123.962 122.820 0.331 0.000 1.873 17 A HA -0.281 4.039 4.320 0.000 0.000 0.218 17 A C 1.969 179.696 177.584 0.238 0.000 1.193 17 A CA 2.409 54.640 52.037 0.324 0.000 0.629 17 A CB -1.073 18.048 19.000 0.202 0.000 0.826 17 A HN 0.586 nan 8.150 nan 0.000 0.447 18 D N -0.198 120.306 120.400 0.173 0.000 2.117 18 D HA -0.037 4.604 4.640 0.000 0.000 0.197 18 D C 2.215 178.576 176.300 0.101 0.000 0.987 18 D CA 1.544 55.614 54.000 0.116 0.000 0.829 18 D CB -0.456 40.403 40.800 0.098 0.000 0.961 18 D HN 0.439 nan 8.370 nan 0.000 0.460 19 A N 0.215 123.127 122.820 0.153 0.000 1.930 19 A HA -0.142 4.178 4.320 0.000 0.000 0.217 19 A C 2.072 179.620 177.584 -0.059 0.000 1.175 19 A CA 0.795 52.928 52.037 0.159 0.000 0.627 19 A CB -0.887 18.330 19.000 0.361 0.000 0.815 19 A HN 0.231 nan 8.150 nan 0.000 0.443 20 F N 1.337 121.010 119.950 -0.461 0.000 2.102 20 F HA -0.147 4.380 4.527 0.000 0.000 0.298 20 F C 2.418 178.010 175.800 -0.347 0.000 1.105 20 F CA 2.290 59.778 58.000 -0.852 0.000 1.239 20 F CB -0.691 37.998 39.000 -0.518 0.000 0.991 20 F HN 0.187 nan 8.300 nan 0.000 0.474 21 T N 0.801 115.290 114.554 -0.108 0.000 2.881 21 T HA -0.193 4.157 4.350 0.000 0.000 0.270 21 T C 1.793 176.390 174.700 -0.171 0.000 1.068 21 T CA 1.522 63.537 62.100 -0.143 0.000 1.131 21 T CB -0.307 68.559 68.868 -0.003 0.000 0.871 21 T HN 0.378 nan 8.240 nan 0.000 0.479 22 R N 1.773 122.195 120.500 -0.132 0.000 2.090 22 R HA 0.252 4.593 4.340 0.000 0.000 0.228 22 R C 2.255 178.472 176.300 -0.138 0.000 1.110 22 R CA 1.527 57.570 56.100 -0.096 0.000 0.973 22 R CB -0.706 29.575 30.300 -0.033 0.000 0.869 22 R HN 0.230 nan 8.270 nan 0.000 0.440 23 A N -0.072 122.617 122.820 -0.219 0.000 2.021 23 A HA 0.006 4.326 4.320 0.000 0.000 0.216 23 A C 1.987 179.413 177.584 -0.264 0.000 1.163 23 A CA 1.312 53.230 52.037 -0.197 0.000 0.676 23 A CB -0.359 18.540 19.000 -0.169 0.000 0.818 23 A HN 0.637 nan 8.150 nan 0.000 0.453 24 T N -6.716 107.589 114.554 -0.415 0.000 2.964 24 T HA 0.428 4.778 4.350 0.000 0.000 0.250 24 T C 1.475 176.007 174.700 -0.280 0.000 0.982 24 T CA 1.124 62.974 62.100 -0.416 0.000 0.959 24 T CB 0.270 68.672 68.868 -0.776 0.000 1.141 24 T HN 1.633 nan 8.240 nan 0.000 0.494 25 G N 1.829 110.475 108.800 -0.258 0.000 2.176 25 G HA2 -0.188 3.773 3.960 0.000 0.000 0.253 25 G HA3 -0.188 3.773 3.960 0.000 0.000 0.253 25 G C 0.005 174.827 174.900 -0.130 0.000 0.979 25 G CA 0.107 45.115 45.100 -0.153 0.000 0.641 25 G HN 0.689 nan 8.290 nan 0.000 0.530 26 I N 1.867 122.323 120.570 -0.191 0.000 2.371 26 I HA 0.257 4.427 4.170 0.000 0.000 0.290 26 I C 0.801 176.931 176.117 0.022 0.000 1.028 26 I CA -0.512 60.752 61.300 -0.060 0.000 1.345 26 I CB 0.887 38.899 38.000 0.020 0.000 1.407 26 I HN -0.041 nan 8.210 nan 0.000 0.501 27 K N 5.675 126.088 120.400 0.022 0.000 2.237 27 K HA 0.484 4.804 4.320 0.000 0.000 0.270 27 K C -0.798 175.810 176.600 0.013 0.000 1.015 27 K CA -0.576 55.723 56.287 0.020 0.000 0.949 27 K CB 1.654 34.157 32.500 0.004 0.000 0.976 27 K HN 0.302 nan 8.250 nan 0.000 0.472 28 V N 2.584 122.494 119.914 -0.006 0.000 2.444 28 V HA 0.224 4.344 4.120 0.000 0.000 0.294 28 V C -0.137 175.928 176.094 -0.048 0.000 1.022 28 V CA -0.933 61.314 62.300 -0.089 0.000 0.850 28 V CB 1.375 33.103 31.823 -0.158 0.000 0.992 28 V HN 0.676 nan 8.190 nan 0.000 0.426 29 K N 5.176 125.547 120.400 -0.048 0.000 2.234 29 K HA 0.496 4.816 4.320 0.000 0.000 0.277 29 K C -1.225 175.380 176.600 0.008 0.000 1.038 29 K CA -0.677 55.606 56.287 -0.007 0.000 0.888 29 K CB 0.888 33.394 32.500 0.009 0.000 1.091 29 K HN 0.428 nan 8.250 nan 0.000 0.467 30 L N 4.608 125.846 121.223 0.026 0.000 2.265 30 L HA 0.252 4.592 4.340 0.000 0.000 0.289 30 L C 0.007 176.900 176.870 0.037 0.000 1.033 30 L CA -0.008 54.861 54.840 0.048 0.000 0.814 30 L CB 0.826 42.922 42.059 0.062 0.000 1.203 30 L HN 0.786 nan 8.230 nan 0.000 0.423 31 N N 3.568 122.289 118.700 0.035 0.000 2.699 31 N HA 0.202 4.942 4.740 0.000 0.000 0.232 31 N C -0.909 174.554 175.510 -0.079 0.000 1.027 31 N CA -0.462 52.557 53.050 -0.052 0.000 0.920 31 N CB 0.761 39.161 38.487 -0.145 0.000 1.148 31 N HN 0.544 nan 8.380 nan 0.000 0.509 32 C N 2.719 121.995 119.300 -0.040 0.000 2.463 32 C HA 0.907 5.367 4.460 0.000 0.000 0.380 32 C C 0.762 175.724 174.990 -0.046 0.000 1.264 32 C CA -0.231 58.774 59.018 -0.021 0.000 2.161 32 C CB -0.071 27.674 27.740 0.008 0.000 2.515 32 C HN 0.852 nan 8.230 nan 0.000 0.565 33 A N 2.289 125.088 122.820 -0.035 0.000 2.775 33 A HA 0.534 4.854 4.320 0.000 0.000 0.305 33 A C -1.501 176.078 177.584 -0.009 0.000 1.082 33 A CA -0.544 51.475 52.037 -0.029 0.000 0.591 33 A CB 0.346 19.313 19.000 -0.055 0.000 1.472 33 A HN 0.622 nan 8.150 nan 0.000 0.636 34 K N 0.475 120.878 120.400 0.004 0.000 2.298 34 K HA 0.325 4.646 4.320 0.000 0.000 0.280 34 K C 1.453 178.100 176.600 0.079 0.000 1.032 34 K CA 0.674 56.976 56.287 0.025 0.000 0.958 34 K CB 1.184 33.701 32.500 0.028 0.000 0.978 34 K HN 0.884 nan 8.250 nan 0.000 0.472 35 G N 3.304 112.173 108.800 0.115 0.000 2.446 35 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 35 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 35 G C 1.177 176.209 174.900 0.219 0.000 1.168 35 G CA 0.611 45.880 45.100 0.281 0.000 0.771 35 G HN 0.690 nan 8.290 nan 0.000 0.551 36 D N 0.427 120.903 120.400 0.127 0.000 2.269 36 D HA -0.182 4.459 4.640 0.000 0.000 0.191 36 D C 2.623 178.952 176.300 0.048 0.000 1.007 36 D CA 1.628 55.675 54.000 0.079 0.000 0.855 36 D CB -0.369 40.470 40.800 0.064 0.000 0.979 36 D HN 0.412 nan 8.370 nan 0.000 0.452 37 Q N -0.253 119.572 119.800 0.041 0.000 1.985 37 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 37 Q C 2.606 178.611 176.000 0.008 0.000 0.996 37 Q CA 1.357 57.171 55.803 0.018 0.000 0.851 37 Q CB -0.332 28.411 28.738 0.008 0.000 0.921 37 Q HN 0.338 nan 8.270 nan 0.000 0.418 38 L N 0.009 121.246 121.223 0.023 0.000 2.127 38 L HA -0.239 4.101 4.340 0.000 0.000 0.211 38 L C 2.415 179.231 176.870 -0.090 0.000 1.089 38 L CA 0.928 55.784 54.840 0.026 0.000 0.757 38 L CB -0.643 41.496 42.059 0.134 0.000 0.899 38 L HN 0.280 nan 8.230 nan 0.000 0.434 39 A N 0.308 123.011 122.820 -0.194 0.000 1.898 39 A HA -0.088 4.232 4.320 0.000 0.000 0.216 39 A C 2.441 179.945 177.584 -0.134 0.000 1.181 39 A CA 1.616 53.469 52.037 -0.305 0.000 0.620 39 A CB -1.192 17.694 19.000 -0.191 0.000 0.819 39 A HN 0.421 nan 8.150 nan 0.000 0.442 40 G N -0.965 107.801 108.800 -0.056 0.000 2.418 40 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 40 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 40 G C 1.611 176.503 174.900 -0.014 0.000 1.158 40 G CA 1.015 46.101 45.100 -0.024 0.000 0.771 40 G HN 0.604 nan 8.290 nan 0.000 0.545 41 Q N -0.208 119.596 119.800 0.006 0.000 2.014 41 Q HA -0.118 4.222 4.340 0.000 0.000 0.207 41 Q C 2.657 178.679 176.000 0.036 0.000 0.993 41 Q CA 1.519 57.351 55.803 0.048 0.000 0.850 41 Q CB -0.293 28.515 28.738 0.117 0.000 0.916 41 Q HN 0.537 nan 8.270 nan 0.000 0.417 42 I N 0.874 121.447 120.570 0.005 0.000 2.248 42 I HA -0.349 3.821 4.170 0.000 0.000 0.248 42 I C 2.229 178.307 176.117 -0.065 0.000 1.107 42 I CA 1.259 62.513 61.300 -0.078 0.000 1.373 42 I CB -0.327 37.558 38.000 -0.191 0.000 1.055 42 I HN 0.211 nan 8.210 nan 0.000 0.418 43 K N 0.396 120.764 120.400 -0.054 0.000 1.985 43 K HA -0.244 4.076 4.320 0.000 0.000 0.210 43 K C 2.042 178.631 176.600 -0.018 0.000 1.047 43 K CA 1.447 57.714 56.287 -0.033 0.000 0.932 43 K CB -0.531 31.953 32.500 -0.025 0.000 0.716 43 K HN 0.328 nan 8.250 nan 0.000 0.439 44 E N 1.889 122.084 120.200 -0.008 0.000 2.086 44 E HA -0.272 4.078 4.350 0.000 0.000 0.205 44 E C 1.746 178.345 176.600 -0.001 0.000 1.027 44 E CA 1.779 58.180 56.400 0.001 0.000 0.830 44 E CB -0.015 29.691 29.700 0.010 0.000 0.751 44 E HN 0.364 nan 8.360 nan 0.000 0.456 45 E N -0.181 120.017 120.200 -0.003 0.000 2.153 45 E HA -0.059 4.291 4.350 0.000 0.000 0.194 45 E C 1.407 177.996 176.600 -0.019 0.000 0.988 45 E CA 0.479 56.874 56.400 -0.007 0.000 0.811 45 E CB -0.357 29.333 29.700 -0.016 0.000 0.746 45 E HN 0.477 nan 8.360 nan 0.000 0.466 46 G N 0.897 109.682 108.800 -0.025 0.000 2.614 46 G HA2 -0.426 3.534 3.960 0.000 0.000 0.303 46 G HA3 -0.426 3.534 3.960 0.000 0.000 0.303 46 G C 0.926 175.808 174.900 -0.031 0.000 1.270 46 G CA 0.572 45.658 45.100 -0.024 0.000 0.988 46 G HN 0.320 nan 8.290 nan 0.000 0.551 47 S N -0.015 115.672 115.700 -0.022 0.000 2.500 47 S HA -0.038 4.432 4.470 0.000 0.000 0.239 47 S C 2.050 176.635 174.600 -0.024 0.000 0.989 47 S CA 1.633 59.820 58.200 -0.022 0.000 0.951 47 S CB -0.039 63.153 63.200 -0.013 0.000 0.759 47 S HN 0.566 nan 8.310 nan 0.000 0.523 48 R N 1.417 121.904 120.500 -0.021 0.000 2.299 48 R HA 0.188 4.529 4.340 0.000 0.000 0.197 48 R C 0.758 177.042 176.300 -0.026 0.000 0.971 48 R CA -0.037 56.054 56.100 -0.016 0.000 1.030 48 R CB 0.053 30.350 30.300 -0.005 0.000 0.932 48 R HN 0.186 nan 8.270 nan 0.000 0.477 49 S N 1.028 116.696 115.700 -0.053 0.000 2.533 49 S HA 0.091 4.561 4.470 0.000 0.000 0.282 49 S C -1.518 173.020 174.600 -0.104 0.000 1.304 49 S CA -1.375 56.766 58.200 -0.098 0.000 1.063 49 S CB 0.922 64.013 63.200 -0.183 0.000 0.881 49 S HN 0.111 nan 8.310 nan 0.000 0.493 50 P HA 0.188 nan 4.420 nan 0.000 0.249 50 P C -0.139 177.088 177.300 -0.121 0.000 1.229 50 P CA 0.067 63.135 63.100 -0.054 0.000 0.788 50 P CB -0.119 31.602 31.700 0.034 0.000 1.072 51 A N 0.659 123.278 122.820 -0.336 0.000 2.362 51 A HA 0.208 4.528 4.320 0.000 0.000 0.276 51 A C 0.951 178.414 177.584 -0.202 0.000 1.153 51 A CA -0.246 51.532 52.037 -0.432 0.000 0.813 51 A CB 0.253 18.567 19.000 -1.144 0.000 1.081 51 A HN -0.080 nan 8.150 nan 0.000 0.507 52 D N 1.148 121.490 120.400 -0.098 0.000 2.269 52 D HA 0.094 4.734 4.640 0.000 0.000 0.220 52 D C 0.213 176.513 176.300 -0.000 0.000 0.962 52 D CA 1.361 55.333 54.000 -0.048 0.000 0.884 52 D CB 0.328 41.099 40.800 -0.047 0.000 1.023 52 D HN 0.309 nan 8.370 nan 0.000 0.484 53 V N 1.043 120.975 119.914 0.030 0.000 2.769 53 V HA 0.342 4.462 4.120 0.000 0.000 0.312 53 V C -1.025 175.223 176.094 0.257 0.000 1.061 53 V CA -0.938 61.437 62.300 0.125 0.000 0.931 53 V CB 2.626 34.519 31.823 0.117 0.000 1.010 53 V HN -0.050 nan 8.190 nan 0.000 0.433 54 F N 4.260 124.287 119.950 0.128 0.000 2.449 54 F HA 0.521 5.048 4.527 0.000 0.000 0.342 54 F C -1.080 174.874 175.800 0.257 0.000 1.127 54 F CA -1.224 56.888 58.000 0.186 0.000 0.975 54 F CB 1.032 40.113 39.000 0.135 0.000 1.146 54 F HN 0.536 nan 8.300 nan 0.000 0.444 55 Y N 5.558 125.633 120.300 -0.376 0.000 2.334 55 Y HA 0.505 5.056 4.550 0.000 0.000 0.336 55 Y C -0.465 175.047 175.900 -0.648 0.000 0.960 55 Y CA -0.565 57.309 58.100 -0.377 0.000 1.164 55 Y CB 1.076 39.496 38.460 -0.067 0.000 1.155 55 Y HN 0.657 nan 8.280 nan 0.000 0.478 56 S N 3.608 118.979 115.700 -0.548 0.000 2.566 56 S HA 0.258 4.729 4.470 0.000 0.000 0.298 56 S C 0.395 174.780 174.600 -0.358 0.000 1.083 56 S CA -0.662 57.210 58.200 -0.548 0.000 0.978 56 S CB 1.743 64.622 63.200 -0.535 0.000 1.073 56 S HN 0.914 nan 8.310 nan 0.000 0.491 57 E N 0.700 120.738 120.200 -0.271 0.000 2.285 57 E HA 0.059 4.409 4.350 0.000 0.000 0.194 57 E C -0.104 176.448 176.600 -0.080 0.000 0.997 57 E CA 0.607 56.894 56.400 -0.189 0.000 0.845 57 E CB 0.212 29.828 29.700 -0.139 0.000 0.782 57 E HN 0.487 nan 8.360 nan 0.000 0.491 58 Q N -0.301 119.456 119.800 -0.071 0.000 2.389 58 Q HA 0.193 4.533 4.340 0.000 0.000 0.277 58 Q C 0.712 176.659 176.000 -0.088 0.000 1.082 58 Q CA -0.552 55.233 55.803 -0.030 0.000 0.810 58 Q CB 1.621 30.368 28.738 0.014 0.000 1.374 58 Q HN -0.028 nan 8.270 nan 0.000 0.422 59 I N 1.731 122.233 120.570 -0.113 0.000 2.315 59 I HA -0.100 4.070 4.170 0.000 0.000 0.248 59 I C -0.780 175.185 176.117 -0.253 0.000 1.117 59 I CA 0.077 61.194 61.300 -0.306 0.000 1.404 59 I CB -2.217 35.572 38.000 -0.353 0.000 1.071 59 I HN 0.470 nan 8.210 nan 0.000 0.419 60 P HA -0.214 nan 4.420 nan 0.000 0.216 60 P C 1.760 179.050 177.300 -0.017 0.000 1.157 60 P CA 2.402 65.476 63.100 -0.044 0.000 0.880 60 P CB -0.045 31.660 31.700 0.009 0.000 0.791 61 A N -0.982 121.857 122.820 0.031 0.000 1.948 61 A HA -0.209 4.111 4.320 0.000 0.000 0.220 61 A C 2.234 179.918 177.584 0.167 0.000 1.177 61 A CA 1.684 53.804 52.037 0.137 0.000 0.636 61 A CB -1.679 17.490 19.000 0.282 0.000 0.815 61 A HN 0.152 nan 8.150 nan 0.000 0.449 62 L N -1.186 120.056 121.223 0.032 0.000 2.109 62 L HA -0.127 4.213 4.340 0.000 0.000 0.207 62 L C 3.090 179.882 176.870 -0.129 0.000 1.086 62 L CA 0.851 55.642 54.840 -0.082 0.000 0.760 62 L CB -0.510 41.229 42.059 -0.534 0.000 0.910 62 L HN 0.437 nan 8.230 nan 0.000 0.437 63 A N 0.386 123.106 122.820 -0.167 0.000 1.877 63 A HA -0.238 4.082 4.320 0.000 0.000 0.216 63 A C 2.480 180.107 177.584 0.070 0.000 1.186 63 A CA 2.422 54.463 52.037 0.006 0.000 0.620 63 A CB -1.077 17.930 19.000 0.011 0.000 0.822 63 A HN 0.511 nan 8.150 nan 0.000 0.443 64 T N -1.766 112.814 114.554 0.043 0.000 2.674 64 T HA -0.158 4.193 4.350 0.000 0.000 0.265 64 T C 1.696 176.425 174.700 0.048 0.000 1.039 64 T CA 1.645 63.773 62.100 0.046 0.000 1.150 64 T CB -0.637 68.250 68.868 0.031 0.000 0.864 64 T HN 0.076 nan 8.240 nan 0.000 0.427 65 L N 1.703 122.949 121.223 0.038 0.000 2.081 65 L HA -0.041 4.299 4.340 0.000 0.000 0.212 65 L C 3.070 179.994 176.870 0.089 0.000 1.080 65 L CA 1.796 56.657 54.840 0.035 0.000 0.754 65 L CB -1.205 40.861 42.059 0.012 0.000 0.893 65 L HN 0.469 nan 8.230 nan 0.000 0.433 66 S N -1.330 114.459 115.700 0.148 0.000 2.406 66 S HA -0.062 4.408 4.470 0.000 0.000 0.228 66 S C 2.135 176.817 174.600 0.136 0.000 1.020 66 S CA 0.851 59.172 58.200 0.202 0.000 0.965 66 S CB -0.109 63.317 63.200 0.377 0.000 0.798 66 S HN 0.434 nan 8.310 nan 0.000 0.488 67 A N 0.792 123.679 122.820 0.111 0.000 2.015 67 A HA 0.328 4.648 4.320 0.000 0.000 0.219 67 A C 2.164 179.782 177.584 0.057 0.000 1.163 67 A CA 1.459 53.545 52.037 0.081 0.000 0.646 67 A CB -0.847 18.195 19.000 0.070 0.000 0.806 67 A HN 0.711 nan 8.150 nan 0.000 0.448 68 A N -1.157 121.693 122.820 0.051 0.000 2.251 68 A HA 0.236 4.556 4.320 0.000 0.000 0.209 68 A C 0.719 178.323 177.584 0.033 0.000 1.187 68 A CA 0.527 52.584 52.037 0.034 0.000 0.823 68 A CB -0.756 18.256 19.000 0.020 0.000 0.846 68 A HN 0.653 nan 8.150 nan 0.000 0.486 69 N N -1.916 116.813 118.700 0.048 0.000 2.758 69 N HA -0.155 4.585 4.740 0.000 0.000 0.248 69 N C 0.158 175.690 175.510 0.036 0.000 1.076 69 N CA 0.525 53.601 53.050 0.043 0.000 0.696 69 N CB -1.231 37.275 38.487 0.030 0.000 0.979 69 N HN 0.479 nan 8.380 nan 0.000 0.550 70 L N -0.372 120.876 121.223 0.042 0.000 2.693 70 L HA 0.311 4.652 4.340 0.000 0.000 0.235 70 L C 0.193 177.088 176.870 0.042 0.000 1.127 70 L CA 0.184 55.040 54.840 0.026 0.000 0.914 70 L CB 0.343 42.404 42.059 0.004 0.000 1.193 70 L HN 0.176 nan 8.230 nan 0.000 0.502 71 L N 0.173 121.441 121.223 0.075 0.000 2.322 71 L HA 0.339 4.680 4.340 0.000 0.000 0.279 71 L C 0.045 176.961 176.870 0.076 0.000 1.036 71 L CA -0.633 54.268 54.840 0.101 0.000 0.807 71 L CB 1.615 43.780 42.059 0.177 0.000 1.226 71 L HN -0.089 nan 8.230 nan 0.000 0.433 72 E N 4.638 124.879 120.200 0.068 0.000 2.290 72 E HA 0.213 4.563 4.350 0.000 0.000 0.277 72 E C -2.379 174.244 176.600 0.039 0.000 1.035 72 E CA -1.676 54.751 56.400 0.046 0.000 0.873 72 E CB 0.866 30.591 29.700 0.041 0.000 1.029 72 E HN 0.149 nan 8.360 nan 0.000 0.419 73 P HA -0.028 nan 4.420 nan 0.000 0.264 73 P C -0.827 176.471 177.300 -0.003 0.000 1.183 73 P CA 0.510 63.607 63.100 -0.004 0.000 0.763 73 P CB 0.392 32.086 31.700 -0.011 0.000 0.807 74 L N 5.184 126.396 121.223 -0.019 0.000 2.334 74 L HA 0.550 4.890 4.340 0.000 0.000 0.270 74 L C -1.851 175.004 176.870 -0.025 0.000 1.018 74 L CA -2.375 52.458 54.840 -0.012 0.000 0.811 74 L CB 1.367 43.421 42.059 -0.008 0.000 1.271 74 L HN 0.242 nan 8.230 nan 0.000 0.443 75 P HA 0.084 nan 4.420 nan 0.000 0.274 75 P C -0.491 176.791 177.300 -0.031 0.000 1.231 75 P CA -0.453 62.635 63.100 -0.020 0.000 0.790 75 P CB 0.987 32.682 31.700 -0.008 0.000 0.951 76 A N 1.568 124.368 122.820 -0.034 0.000 2.324 76 A HA 0.111 4.431 4.320 0.000 0.000 0.240 76 A C 1.279 178.843 177.584 -0.033 0.000 1.347 76 A CA 0.492 52.505 52.037 -0.040 0.000 1.036 76 A CB -1.168 17.809 19.000 -0.039 0.000 0.917 76 A HN 0.544 nan 8.150 nan 0.000 0.519 77 S N -2.544 113.139 115.700 -0.028 0.000 2.613 77 S HA -0.023 4.447 4.470 0.000 0.000 0.235 77 S C 1.669 176.252 174.600 -0.029 0.000 1.073 77 S CA 0.784 58.968 58.200 -0.027 0.000 0.899 77 S CB -0.298 62.890 63.200 -0.020 0.000 0.818 77 S HN 0.388 nan 8.310 nan 0.000 0.484 78 T N 3.992 118.531 114.554 -0.025 0.000 2.643 78 T HA 0.037 4.387 4.350 0.000 0.000 0.264 78 T C 1.751 176.430 174.700 -0.035 0.000 1.045 78 T CA 1.344 63.427 62.100 -0.027 0.000 1.155 78 T CB -0.384 68.475 68.868 -0.017 0.000 0.863 78 T HN 0.176 nan 8.240 nan 0.000 0.420 79 I N 1.894 122.437 120.570 -0.045 0.000 2.163 79 I HA -0.159 4.012 4.170 0.000 0.000 0.243 79 I C 2.103 178.187 176.117 -0.054 0.000 1.085 79 I CA 1.555 62.817 61.300 -0.063 0.000 1.347 79 I CB -1.447 36.497 38.000 -0.093 0.000 1.044 79 I HN 0.277 nan 8.210 nan 0.000 0.408 80 N N 0.222 118.894 118.700 -0.047 0.000 2.459 80 N HA -0.182 4.558 4.740 0.000 0.000 0.181 80 N C 1.690 177.182 175.510 -0.029 0.000 1.046 80 N CA 0.371 53.398 53.050 -0.039 0.000 0.904 80 N CB 0.029 38.496 38.487 -0.034 0.000 0.964 80 N HN 0.248 nan 8.380 nan 0.000 0.444 81 E N -0.496 119.684 120.200 -0.033 0.000 2.130 81 E HA -0.146 4.205 4.350 0.000 0.000 0.196 81 E C 1.290 177.878 176.600 -0.019 0.000 0.998 81 E CA 1.563 57.944 56.400 -0.032 0.000 0.806 81 E CB 0.040 29.712 29.700 -0.047 0.000 0.738 81 E HN 0.461 nan 8.360 nan 0.000 0.459 82 T N -3.098 111.445 114.554 -0.019 0.000 3.084 82 T HA 0.264 4.614 4.350 0.000 0.000 0.270 82 T C 0.585 175.274 174.700 -0.018 0.000 1.008 82 T CA -0.569 61.526 62.100 -0.008 0.000 0.900 82 T CB 0.030 68.900 68.868 0.004 0.000 1.084 82 T HN -0.093 nan 8.240 nan 0.000 0.538 83 R N 1.234 121.717 120.500 -0.027 0.000 2.473 83 R HA 0.450 4.790 4.340 0.000 0.000 0.315 83 R C 0.300 176.583 176.300 -0.029 0.000 0.972 83 R CA 0.777 56.854 56.100 -0.038 0.000 1.047 83 R CB -0.268 30.008 30.300 -0.040 0.000 0.932 83 R HN 0.627 nan 8.270 nan 0.000 0.411 84 G N 2.366 111.142 108.800 -0.040 0.000 2.608 84 G HA2 0.075 4.036 3.960 0.000 0.000 0.291 84 G HA3 0.075 4.036 3.960 0.000 0.000 0.291 84 G C -1.484 173.392 174.900 -0.040 0.000 1.425 84 G CA -0.804 44.278 45.100 -0.030 0.000 0.787 84 G HN 0.340 nan 8.290 nan 0.000 0.484 85 K N 0.458 120.842 120.400 -0.027 0.000 2.405 85 K HA 0.251 4.571 4.320 0.000 0.000 0.273 85 K C 1.392 177.973 176.600 -0.032 0.000 1.116 85 K CA 1.482 57.754 56.287 -0.025 0.000 1.155 85 K CB -0.122 32.368 32.500 -0.016 0.000 0.858 85 K HN 1.855 nan 8.250 nan 0.000 0.477 86 G N 2.513 111.289 108.800 -0.040 0.000 2.184 86 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 86 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 86 G C 0.174 174.987 174.900 -0.145 0.000 0.975 86 G CA 0.236 45.311 45.100 -0.042 0.000 0.642 86 G HN 0.509 nan 8.290 nan 0.000 0.536 87 V N 2.592 122.388 119.914 -0.197 0.000 2.508 87 V HA 0.390 4.511 4.120 0.000 0.000 0.281 87 V C -1.118 174.832 176.094 -0.241 0.000 1.041 87 V CA -1.025 61.056 62.300 -0.366 0.000 1.016 87 V CB 1.184 32.873 31.823 -0.223 0.000 0.984 87 V HN 0.211 nan 8.190 nan 0.000 0.478 88 P HA 0.288 nan 4.420 nan 0.000 0.271 88 P C -0.854 176.527 177.300 0.136 0.000 1.216 88 P CA 0.035 63.152 63.100 0.028 0.000 0.776 88 P CB 0.886 32.666 31.700 0.133 0.000 0.881 89 V N 1.902 121.841 119.914 0.042 0.000 2.789 89 V HA 0.652 4.772 4.120 0.000 0.000 0.311 89 V C -0.563 175.212 176.094 -0.533 0.000 1.073 89 V CA -0.962 61.170 62.300 -0.280 0.000 0.921 89 V CB 2.142 33.850 31.823 -0.191 0.000 1.009 89 V HN 0.698 nan 8.190 nan 0.000 0.426 90 A N 3.764 125.916 122.820 -1.114 0.000 2.320 90 A HA 0.681 5.002 4.320 0.000 0.000 0.287 90 A C 1.291 178.614 177.584 -0.435 0.000 1.181 90 A CA 0.346 51.761 52.037 -1.036 0.000 0.831 90 A CB 1.056 19.004 19.000 -1.754 0.000 1.102 90 A HN 1.620 nan 8.150 nan 0.000 0.513 91 A N 2.582 125.280 122.820 -0.204 0.000 1.986 91 A HA -0.149 4.171 4.320 0.000 0.000 0.220 91 A C 1.788 179.298 177.584 -0.124 0.000 1.171 91 A CA 1.985 53.954 52.037 -0.114 0.000 0.640 91 A CB -0.219 18.760 19.000 -0.034 0.000 0.811 91 A HN 0.792 nan 8.150 nan 0.000 0.451 92 K N -1.221 119.091 120.400 -0.147 0.000 2.358 92 K HA 0.113 4.433 4.320 0.000 0.000 0.197 92 K C -0.359 176.154 176.600 -0.145 0.000 1.025 92 K CA 0.067 56.291 56.287 -0.105 0.000 1.104 92 K CB 0.288 32.761 32.500 -0.045 0.000 0.855 92 K HN 0.440 nan 8.250 nan 0.000 0.531 93 K N 1.126 121.374 120.400 -0.253 0.000 3.088 93 K HA -0.171 4.149 4.320 0.000 0.000 0.273 93 K C -0.369 176.117 176.600 -0.190 0.000 1.111 93 K CA 1.280 57.415 56.287 -0.254 0.000 0.803 93 K CB -1.384 31.025 32.500 -0.152 0.000 1.226 93 K HN 0.373 nan 8.250 nan 0.000 0.485 94 D N -0.113 120.169 120.400 -0.198 0.000 2.363 94 D HA 0.010 4.651 4.640 0.000 0.000 0.214 94 D C 0.620 177.000 176.300 0.133 0.000 1.093 94 D CA -0.021 53.971 54.000 -0.013 0.000 0.837 94 D CB -0.117 40.716 40.800 0.056 0.000 0.948 94 D HN 0.505 nan 8.370 nan 0.000 0.507 95 W N -0.780 120.545 121.300 0.041 0.000 3.074 95 W HA 0.668 5.328 4.660 0.000 0.000 0.332 95 W C -2.195 174.338 176.519 0.023 0.000 1.253 95 W CA -1.359 56.014 57.345 0.047 0.000 1.180 95 W CB 0.971 30.474 29.460 0.073 0.000 1.445 95 W HN -0.265 nan 8.180 nan 0.000 0.573 96 V N 1.824 122.010 119.914 0.455 0.000 2.686 96 V HA 0.727 4.847 4.120 0.000 0.000 0.306 96 V C -0.061 176.265 176.094 0.386 0.000 1.065 96 V CA -0.378 62.103 62.300 0.302 0.000 0.894 96 V CB 1.188 33.068 31.823 0.094 0.000 1.004 96 V HN 0.991 nan 8.190 nan 0.000 0.424 97 A N 5.400 128.451 122.820 0.384 0.000 2.406 97 A HA 0.630 4.950 4.320 0.000 0.000 0.243 97 A C 0.362 178.033 177.584 0.145 0.000 1.082 97 A CA 0.337 52.523 52.037 0.248 0.000 0.786 97 A CB 0.497 19.604 19.000 0.179 0.000 1.029 97 A HN 1.095 nan 8.150 nan 0.000 0.495 98 L N 0.124 121.432 121.223 0.141 0.000 2.860 98 L HA 0.202 4.542 4.340 0.000 0.000 0.251 98 L C 0.608 177.545 176.870 0.111 0.000 1.041 98 L CA 0.805 55.702 54.840 0.094 0.000 0.985 98 L CB 0.341 42.445 42.059 0.075 0.000 1.656 98 L HN 0.850 nan 8.230 nan 0.000 0.526 99 S N -0.833 114.964 115.700 0.162 0.000 2.570 99 S HA 0.800 5.270 4.470 0.000 0.000 0.270 99 S C -0.647 174.089 174.600 0.226 0.000 1.149 99 S CA -0.242 58.057 58.200 0.165 0.000 0.837 99 S CB 2.044 65.294 63.200 0.084 0.000 1.124 99 S HN 0.055 nan 8.310 nan 0.000 0.465 100 G N 0.671 109.602 108.800 0.219 0.000 2.481 100 G HA2 0.762 4.722 3.960 0.000 0.000 0.315 100 G HA3 0.762 4.722 3.960 0.000 0.000 0.315 100 G C -0.996 173.985 174.900 0.135 0.000 1.231 100 G CA -1.032 44.097 45.100 0.048 0.000 0.968 100 G HN 0.906 nan 8.290 nan 0.000 0.482 101 R N 0.022 120.540 120.500 0.030 0.000 2.621 101 R HA 0.605 4.945 4.340 0.000 0.000 0.284 101 R C -0.601 175.791 176.300 0.154 0.000 0.998 101 R CA -0.673 55.573 56.100 0.243 0.000 0.895 101 R CB 1.207 31.744 30.300 0.395 0.000 1.195 101 R HN 0.655 nan 8.270 nan 0.000 0.450 102 S N 2.655 118.504 115.700 0.248 0.000 2.616 102 S HA 0.490 4.960 4.470 0.000 0.000 0.277 102 S C 0.045 174.741 174.600 0.160 0.000 1.234 102 S CA -1.048 57.250 58.200 0.163 0.000 1.028 102 S CB 1.310 64.651 63.200 0.235 0.000 0.988 102 S HN 0.510 nan 8.310 nan 0.000 0.522 103 R N 1.103 121.670 120.500 0.113 0.000 2.438 103 R HA 0.553 4.894 4.340 0.000 0.000 0.287 103 R C -0.681 175.700 176.300 0.136 0.000 1.077 103 R CA -0.352 55.815 56.100 0.112 0.000 1.034 103 R CB 0.497 30.844 30.300 0.077 0.000 0.993 103 R HN 0.585 nan 8.270 nan 0.000 0.459 104 V N 2.289 122.259 119.914 0.093 0.000 2.925 104 V HA 0.301 4.422 4.120 0.000 0.000 0.311 104 V C -0.327 175.754 176.094 -0.022 0.000 1.104 104 V CA -1.002 61.316 62.300 0.030 0.000 0.954 104 V CB 2.795 34.611 31.823 -0.011 0.000 1.022 104 V HN 0.398 nan 8.190 nan 0.000 0.427 105 V N 3.562 123.438 119.914 -0.063 0.000 2.364 105 V HA 0.345 4.465 4.120 0.000 0.000 0.272 105 V C 0.036 176.109 176.094 -0.035 0.000 1.036 105 V CA -0.434 61.815 62.300 -0.084 0.000 0.880 105 V CB 1.565 33.319 31.823 -0.114 0.000 0.991 105 V HN 0.607 nan 8.190 nan 0.000 0.460 106 V N 8.372 128.262 119.914 -0.040 0.000 2.432 106 V HA 0.588 4.708 4.120 0.000 0.000 0.275 106 V C -0.689 175.439 176.094 0.057 0.000 1.043 106 V CA -0.165 62.124 62.300 -0.018 0.000 0.925 106 V CB 0.993 32.796 31.823 -0.034 0.000 0.985 106 V HN 0.838 nan 8.190 nan 0.000 0.466 107 Y N 3.033 123.312 120.300 -0.035 0.000 2.545 107 Y HA 0.634 5.184 4.550 0.000 0.000 0.348 107 Y C -0.526 175.402 175.900 0.046 0.000 1.002 107 Y CA -1.840 56.265 58.100 0.008 0.000 1.039 107 Y CB 1.245 39.723 38.460 0.031 0.000 1.271 107 Y HN 0.507 nan 8.280 nan 0.000 0.467 108 D N 2.288 122.775 120.400 0.144 0.000 2.342 108 D HA 0.052 4.692 4.640 0.000 0.000 0.260 108 D C 1.328 177.717 176.300 0.149 0.000 1.278 108 D CA 0.708 54.763 54.000 0.092 0.000 0.910 108 D CB 1.229 42.091 40.800 0.104 0.000 1.079 108 D HN 0.840 nan 8.370 nan 0.000 0.496 109 T N 1.638 116.214 114.554 0.036 0.000 2.849 109 T HA -0.183 4.167 4.350 0.000 0.000 0.270 109 T C 1.802 176.567 174.700 0.108 0.000 1.066 109 T CA 0.822 62.989 62.100 0.112 0.000 1.130 109 T CB 0.003 68.900 68.868 0.049 0.000 0.864 109 T HN 0.344 nan 8.240 nan 0.000 0.481 110 R N 1.302 121.836 120.500 0.057 0.000 2.091 110 R HA -0.035 4.305 4.340 0.000 0.000 0.238 110 R C 2.444 178.768 176.300 0.040 0.000 1.136 110 R CA 1.834 57.938 56.100 0.007 0.000 0.959 110 R CB -0.128 30.140 30.300 -0.054 0.000 0.856 110 R HN 0.510 nan 8.270 nan 0.000 0.437 111 K N -1.068 119.380 120.400 0.080 0.000 2.335 111 K HA 0.164 4.484 4.320 0.000 0.000 0.195 111 K C -0.153 176.508 176.600 0.100 0.000 1.058 111 K CA 0.303 56.635 56.287 0.076 0.000 0.988 111 K CB 0.570 33.117 32.500 0.078 0.000 0.880 111 K HN -0.088 nan 8.250 nan 0.000 0.513 112 L N -0.454 120.876 121.223 0.178 0.000 2.376 112 L HA 0.381 4.721 4.340 0.000 0.000 0.258 112 L C -0.457 176.541 176.870 0.212 0.000 1.013 112 L CA -0.641 54.300 54.840 0.168 0.000 0.822 112 L CB 2.041 44.212 42.059 0.187 0.000 1.388 112 L HN -0.118 nan 8.230 nan 0.000 0.413 113 S N -0.861 114.878 115.700 0.065 0.000 2.704 113 S HA 0.406 4.876 4.470 0.000 0.000 0.305 113 S C 0.733 175.179 174.600 -0.257 0.000 1.107 113 S CA -0.393 57.831 58.200 0.040 0.000 0.993 113 S CB 1.367 64.599 63.200 0.052 0.000 1.110 113 S HN 0.727 nan 8.310 nan 0.000 0.534 114 E N 0.840 120.901 120.200 -0.232 0.000 2.118 114 E HA -0.215 4.135 4.350 0.000 0.000 0.195 114 E C 1.823 178.343 176.600 -0.134 0.000 0.992 114 E CA 1.676 57.903 56.400 -0.288 0.000 0.804 114 E CB -0.159 29.495 29.700 -0.078 0.000 0.741 114 E HN 0.757 nan 8.360 nan 0.000 0.458 115 K N 0.279 120.645 120.400 -0.057 0.000 2.218 115 K HA -0.171 4.149 4.320 0.000 0.000 0.205 115 K C 1.184 177.779 176.600 -0.008 0.000 1.046 115 K CA 1.838 58.116 56.287 -0.015 0.000 0.933 115 K CB 0.095 32.596 32.500 0.001 0.000 0.728 115 K HN -0.029 nan 8.250 nan 0.000 0.454 116 D N 0.506 120.893 120.400 -0.021 0.000 2.349 116 D HA 0.157 4.797 4.640 0.000 0.000 0.214 116 D C 0.491 176.875 176.300 0.141 0.000 1.063 116 D CA 0.122 54.136 54.000 0.024 0.000 0.847 116 D CB 0.219 41.020 40.800 0.003 0.000 0.933 116 D HN 0.194 nan 8.370 nan 0.000 0.513 117 L N 0.329 121.613 121.223 0.102 0.000 2.569 117 L HA 0.284 4.624 4.340 0.000 0.000 0.247 117 L C 0.927 177.897 176.870 0.167 0.000 1.135 117 L CA -0.832 54.157 54.840 0.249 0.000 0.812 117 L CB 0.498 42.603 42.059 0.078 0.000 1.431 117 L HN -0.290 nan 8.230 nan 0.000 0.499 118 E N -0.111 120.121 120.200 0.054 0.000 2.250 118 E HA 0.197 4.548 4.350 0.000 0.000 0.269 118 E C -0.393 176.179 176.600 -0.047 0.000 1.018 118 E CA -0.501 55.827 56.400 -0.120 0.000 0.873 118 E CB 1.403 30.758 29.700 -0.576 0.000 1.134 118 E HN 0.262 nan 8.360 nan 0.000 0.403 119 K N -0.166 120.216 120.400 -0.030 0.000 2.410 119 K HA 0.142 4.462 4.320 0.000 0.000 0.200 119 K C -0.316 176.294 176.600 0.017 0.000 1.023 119 K CA 0.036 56.340 56.287 0.029 0.000 1.149 119 K CB 0.431 32.957 32.500 0.044 0.000 0.859 119 K HN 0.256 nan 8.250 nan 0.000 0.514 120 S N -1.198 114.474 115.700 -0.046 0.000 2.563 120 S HA 0.127 4.598 4.470 0.000 0.000 0.279 120 S C 0.248 174.801 174.600 -0.077 0.000 1.155 120 S CA -0.750 57.421 58.200 -0.047 0.000 0.928 120 S CB 1.324 64.493 63.200 -0.051 0.000 1.107 120 S HN -0.134 nan 8.310 nan 0.000 0.462 121 V N 5.214 125.126 119.914 -0.003 0.000 2.688 121 V HA -0.090 4.030 4.120 0.000 0.000 0.256 121 V C 1.963 178.168 176.094 0.185 0.000 1.084 121 V CA 1.747 64.134 62.300 0.146 0.000 1.103 121 V CB -0.542 31.315 31.823 0.057 0.000 0.688 121 V HN 0.843 nan 8.190 nan 0.000 0.480 122 L N 0.300 121.508 121.223 -0.024 0.000 2.187 122 L HA -0.181 4.160 4.340 0.000 0.000 0.213 122 L C 1.904 178.905 176.870 0.218 0.000 1.100 122 L CA 2.018 56.906 54.840 0.081 0.000 0.765 122 L CB -1.214 40.832 42.059 -0.022 0.000 0.904 122 L HN 0.503 nan 8.230 nan 0.000 0.437 123 N N -2.715 115.975 118.700 -0.016 0.000 2.398 123 N HA -0.073 4.667 4.740 0.000 0.000 0.188 123 N C 0.935 176.319 175.510 -0.210 0.000 1.122 123 N CA 0.055 53.038 53.050 -0.112 0.000 0.866 123 N CB 0.074 38.440 38.487 -0.201 0.000 0.970 123 N HN 0.286 nan 8.380 nan 0.000 0.462 124 Y N 0.747 121.015 120.300 -0.052 0.000 2.519 124 Y HA 0.220 4.770 4.550 0.000 0.000 0.287 124 Y C 1.476 177.332 175.900 -0.072 0.000 1.128 124 Y CA -0.379 57.528 58.100 -0.321 0.000 1.282 124 Y CB 0.083 38.297 38.460 -0.409 0.000 1.027 124 Y HN -0.017 nan 8.280 nan 0.000 0.551 125 A N 0.593 123.477 122.820 0.106 0.000 3.051 125 A HA 0.392 4.712 4.320 0.000 0.000 0.257 125 A C 0.077 177.761 177.584 0.168 0.000 1.785 125 A CA 0.466 52.540 52.037 0.062 0.000 1.420 125 A CB -0.982 17.983 19.000 -0.058 0.000 1.063 125 A HN 0.134 nan 8.150 nan 0.000 0.630 126 T N 0.368 114.997 114.554 0.126 0.000 2.923 126 T HA 0.409 4.760 4.350 0.000 0.000 0.311 126 T C -2.250 172.105 174.700 -0.576 0.000 1.183 126 T CA -0.772 61.253 62.100 -0.125 0.000 1.020 126 T CB 2.039 70.956 68.868 0.081 0.000 1.165 126 T HN -0.007 nan 8.240 nan 0.000 0.482 127 P HA -0.176 nan 4.420 nan 0.000 0.217 127 P C 1.434 178.540 177.300 -0.322 0.000 1.151 127 P CA 1.134 63.728 63.100 -0.843 0.000 0.849 127 P CB 0.234 31.653 31.700 -0.468 0.000 0.787 128 K N -1.630 118.642 120.400 -0.213 0.000 2.218 128 K HA -0.172 4.148 4.320 0.000 0.000 0.205 128 K C 0.715 177.106 176.600 -0.348 0.000 1.046 128 K CA 1.361 57.501 56.287 -0.246 0.000 0.933 128 K CB -0.386 31.978 32.500 -0.227 0.000 0.728 128 K HN 0.213 nan 8.250 nan 0.000 0.454 129 W N 1.548 122.822 121.300 -0.043 0.000 2.966 129 W HA 0.206 4.866 4.660 0.000 0.000 0.406 129 W C -0.393 176.171 176.519 0.075 0.000 1.027 129 W CA -0.858 56.522 57.345 0.058 0.000 1.930 129 W CB 0.411 29.966 29.460 0.158 0.000 1.144 129 W HN -0.135 nan 8.180 nan 0.000 0.626 130 K N 2.375 122.880 120.400 0.175 0.000 2.320 130 K HA -0.167 4.153 4.320 0.000 0.000 0.269 130 K C 0.563 177.274 176.600 0.185 0.000 1.182 130 K CA 1.081 57.502 56.287 0.223 0.000 1.190 130 K CB -0.577 32.021 32.500 0.163 0.000 0.850 130 K HN 0.153 nan 8.250 nan 0.000 0.467 131 N N 2.793 121.616 118.700 0.206 0.000 2.829 131 N HA -0.182 4.558 4.740 0.000 0.000 0.250 131 N C -0.297 175.316 175.510 0.172 0.000 1.090 131 N CA 1.310 54.452 53.050 0.152 0.000 0.781 131 N CB -0.855 37.692 38.487 0.101 0.000 1.124 131 N HN 0.784 nan 8.380 nan 0.000 0.559 132 R N -0.488 120.164 120.500 0.253 0.000 2.373 132 R HA 0.328 4.669 4.340 0.000 0.000 0.221 132 R C 0.242 176.769 176.300 0.379 0.000 0.893 132 R CA -0.054 56.233 56.100 0.310 0.000 1.049 132 R CB 0.933 31.435 30.300 0.336 0.000 1.119 132 R HN 0.232 nan 8.270 nan 0.000 0.535 133 I N 0.068 120.822 120.570 0.307 0.000 2.499 133 I HA 0.444 4.614 4.170 0.000 0.000 0.288 133 I C -0.556 175.654 176.117 0.156 0.000 1.048 133 I CA -0.657 60.728 61.300 0.141 0.000 1.062 133 I CB 1.864 39.842 38.000 -0.037 0.000 1.238 133 I HN -0.014 nan 8.210 nan 0.000 0.426 134 G N 6.125 115.004 108.800 0.132 0.000 2.412 134 G HA2 0.566 4.527 3.960 0.000 0.000 0.318 134 G HA3 0.566 4.527 3.960 0.000 0.000 0.318 134 G C -1.569 173.440 174.900 0.182 0.000 1.146 134 G CA -0.341 44.896 45.100 0.228 0.000 0.882 134 G HN 0.767 nan 8.290 nan 0.000 0.501 135 Y N -1.557 118.737 120.300 -0.009 0.000 2.655 135 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 135 Y C -1.138 174.610 175.900 -0.253 0.000 1.154 135 Y CA -1.766 56.240 58.100 -0.156 0.000 1.055 135 Y CB 1.482 39.797 38.460 -0.242 0.000 1.295 135 Y HN 0.422 nan 8.280 nan 0.000 0.465 136 V N 2.338 122.003 119.914 -0.414 0.000 2.340 136 V HA 0.324 4.444 4.120 0.000 0.000 0.277 136 V C -2.079 173.640 176.094 -0.626 0.000 1.017 136 V CA -1.482 60.558 62.300 -0.433 0.000 0.820 136 V CB 1.233 32.940 31.823 -0.193 0.000 1.028 136 V HN 0.790 nan 8.190 nan 0.000 0.436 137 P HA -0.043 nan 4.420 nan 0.000 0.233 137 P C 1.111 178.386 177.300 -0.041 0.000 1.167 137 P CA 1.037 63.926 63.100 -0.351 0.000 0.770 137 P CB 0.208 31.838 31.700 -0.117 0.000 0.837 138 T N -4.830 109.691 114.554 -0.055 0.000 3.054 138 T HA 0.115 4.465 4.350 0.000 0.000 0.255 138 T C 0.809 175.562 174.700 0.088 0.000 1.035 138 T CA -0.193 61.931 62.100 0.040 0.000 0.941 138 T CB -0.630 68.242 68.868 0.007 0.000 1.026 138 T HN 0.069 nan 8.240 nan 0.000 0.533 139 S N 0.720 116.482 115.700 0.104 0.000 2.531 139 S HA 0.446 4.916 4.470 0.000 0.000 0.279 139 S C 1.835 176.566 174.600 0.218 0.000 1.305 139 S CA -0.021 58.273 58.200 0.157 0.000 1.058 139 S CB 0.730 64.028 63.200 0.165 0.000 0.899 139 S HN 0.410 nan 8.310 nan 0.000 0.493 140 G N 3.410 112.310 108.800 0.166 0.000 2.469 140 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 140 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 140 G C 1.532 176.529 174.900 0.161 0.000 1.150 140 G CA 0.839 46.026 45.100 0.145 0.000 0.763 140 G HN 1.139 nan 8.290 nan 0.000 0.561 141 A N -0.046 122.890 122.820 0.193 0.000 1.968 141 A HA 0.199 4.520 4.320 0.000 0.000 0.217 141 A C 2.102 179.810 177.584 0.207 0.000 1.169 141 A CA 1.255 53.399 52.037 0.180 0.000 0.638 141 A CB -0.436 18.685 19.000 0.203 0.000 0.812 141 A HN 0.351 nan 8.150 nan 0.000 0.446 142 F N 0.266 120.291 119.950 0.124 0.000 2.126 142 F HA -0.174 4.353 4.527 0.000 0.000 0.299 142 F C 1.838 177.722 175.800 0.140 0.000 1.096 142 F CA 1.747 59.842 58.000 0.158 0.000 1.255 142 F CB -0.285 38.820 39.000 0.175 0.000 0.997 142 F HN 0.223 nan 8.300 nan 0.000 0.479 143 L N 0.726 122.052 121.223 0.173 0.000 2.046 143 L HA -0.186 4.154 4.340 0.000 0.000 0.208 143 L C 2.218 179.078 176.870 -0.017 0.000 1.077 143 L CA 1.916 56.789 54.840 0.056 0.000 0.747 143 L CB -0.934 41.190 42.059 0.110 0.000 0.896 143 L HN 0.195 nan 8.230 nan 0.000 0.432 144 E N -1.038 119.171 120.200 0.015 0.000 2.204 144 E HA -0.272 4.078 4.350 0.000 0.000 0.194 144 E C 2.019 178.581 176.600 -0.063 0.000 0.989 144 E CA 1.018 57.414 56.400 -0.007 0.000 0.824 144 E CB -0.017 29.698 29.700 0.025 0.000 0.756 144 E HN 0.558 nan 8.360 nan 0.000 0.477 145 Q N 1.321 121.062 119.800 -0.099 0.000 2.050 145 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 145 Q C 1.998 177.819 176.000 -0.299 0.000 0.980 145 Q CA 1.353 57.039 55.803 -0.195 0.000 0.840 145 Q CB -0.235 28.392 28.738 -0.185 0.000 0.898 145 Q HN 0.273 nan 8.270 nan 0.000 0.424 146 I N -0.425 119.962 120.570 -0.305 0.000 2.208 146 I HA -0.281 3.890 4.170 0.000 0.000 0.245 146 I C 2.120 178.126 176.117 -0.186 0.000 1.097 146 I CA 0.962 62.113 61.300 -0.249 0.000 1.363 146 I CB -0.468 37.416 38.000 -0.192 0.000 1.051 146 I HN 0.062 nan 8.210 nan 0.000 0.413 147 V N 1.215 121.049 119.914 -0.134 0.000 2.252 147 V HA -0.364 3.757 4.120 0.000 0.000 0.249 147 V C 2.793 178.834 176.094 -0.089 0.000 1.056 147 V CA 2.193 64.441 62.300 -0.086 0.000 1.022 147 V CB -1.330 30.471 31.823 -0.037 0.000 0.641 147 V HN 0.538 nan 8.190 nan 0.000 0.445 148 A N -0.072 122.684 122.820 -0.107 0.000 1.908 148 A HA -0.206 4.114 4.320 0.000 0.000 0.218 148 A C 2.186 179.686 177.584 -0.139 0.000 1.181 148 A CA 2.227 54.201 52.037 -0.105 0.000 0.627 148 A CB -0.632 18.299 19.000 -0.114 0.000 0.818 148 A HN 0.545 nan 8.150 nan 0.000 0.445 149 I N -0.633 119.808 120.570 -0.214 0.000 2.315 149 I HA -0.189 3.981 4.170 0.000 0.000 0.248 149 I C 2.301 178.332 176.117 -0.145 0.000 1.117 149 I CA 0.862 62.019 61.300 -0.238 0.000 1.404 149 I CB -0.296 37.474 38.000 -0.383 0.000 1.071 149 I HN 0.146 nan 8.210 nan 0.000 0.419 150 V N 1.010 120.852 119.914 -0.121 0.000 2.343 150 V HA -0.297 3.824 4.120 0.000 0.000 0.247 150 V C 2.444 178.519 176.094 -0.031 0.000 1.051 150 V CA 1.909 64.168 62.300 -0.068 0.000 1.036 150 V CB -0.627 31.148 31.823 -0.079 0.000 0.654 150 V HN 0.393 nan 8.190 nan 0.000 0.451 151 K N -0.494 119.886 120.400 -0.034 0.000 2.057 151 K HA -0.021 4.299 4.320 0.000 0.000 0.206 151 K C 2.042 178.628 176.600 -0.024 0.000 1.050 151 K CA 1.183 57.461 56.287 -0.015 0.000 0.935 151 K CB -0.143 32.350 32.500 -0.010 0.000 0.715 151 K HN 0.348 nan 8.250 nan 0.000 0.439 152 L N 0.257 121.452 121.223 -0.048 0.000 2.307 152 L HA -0.030 4.311 4.340 0.000 0.000 0.211 152 L C 1.663 178.504 176.870 -0.048 0.000 1.099 152 L CA 0.793 55.605 54.840 -0.048 0.000 0.816 152 L CB 0.160 42.180 42.059 -0.065 0.000 0.952 152 L HN 0.067 nan 8.230 nan 0.000 0.455 153 K N -0.564 119.802 120.400 -0.057 0.000 2.491 153 K HA 0.345 4.665 4.320 0.000 0.000 0.211 153 K C 0.499 177.083 176.600 -0.026 0.000 1.210 153 K CA 0.694 56.953 56.287 -0.047 0.000 1.003 153 K CB 1.712 34.169 32.500 -0.072 0.000 1.009 153 K HN 0.178 nan 8.250 nan 0.000 0.577 154 G N 2.570 111.358 108.800 -0.021 0.000 2.663 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 154 G C 0.267 175.171 174.900 0.008 0.000 1.246 154 G CA -0.129 44.974 45.100 0.005 0.000 0.795 154 G HN 0.191 nan 8.290 nan 0.000 0.627 155 E N 0.034 120.258 120.200 0.041 0.000 2.478 155 E HA 0.292 4.642 4.350 0.000 0.000 0.198 155 E C 2.216 178.839 176.600 0.038 0.000 1.046 155 E CA 1.454 57.877 56.400 0.039 0.000 0.870 155 E CB 0.120 29.908 29.700 0.147 0.000 0.818 155 E HN 1.107 nan 8.360 nan 0.000 0.527 156 A N 1.666 124.509 122.820 0.039 0.000 1.935 156 A HA 0.268 4.589 4.320 0.000 0.000 0.214 156 A C 2.466 180.076 177.584 0.043 0.000 1.178 156 A CA 0.928 52.989 52.037 0.041 0.000 0.640 156 A CB -0.497 18.525 19.000 0.036 0.000 0.825 156 A HN 0.347 nan 8.150 nan 0.000 0.447 157 A N 0.080 122.918 122.820 0.031 0.000 1.933 157 A HA 0.158 4.479 4.320 0.000 0.000 0.218 157 A C 2.417 180.042 177.584 0.069 0.000 1.175 157 A CA 2.040 54.098 52.037 0.036 0.000 0.628 157 A CB -0.817 18.179 19.000 -0.006 0.000 0.814 157 A HN 0.966 nan 8.150 nan 0.000 0.444 158 A N -1.074 121.767 122.820 0.034 0.000 1.930 158 A HA 0.137 4.457 4.320 0.000 0.000 0.215 158 A C 2.078 179.733 177.584 0.119 0.000 1.176 158 A CA 1.448 53.518 52.037 0.054 0.000 0.632 158 A CB -0.427 18.546 19.000 -0.046 0.000 0.819 158 A HN 0.513 nan 8.150 nan 0.000 0.445 159 L N -0.020 121.246 121.223 0.071 0.000 2.131 159 L HA -0.023 4.317 4.340 0.000 0.000 0.206 159 L C 2.333 179.250 176.870 0.079 0.000 1.087 159 L CA 2.109 56.988 54.840 0.065 0.000 0.767 159 L CB -0.350 41.736 42.059 0.044 0.000 0.917 159 L HN 0.448 nan 8.230 nan 0.000 0.441 160 K N -1.340 119.117 120.400 0.095 0.000 2.057 160 K HA -0.280 4.040 4.320 0.000 0.000 0.207 160 K C 2.156 178.838 176.600 0.137 0.000 1.049 160 K CA 1.941 58.288 56.287 0.099 0.000 0.931 160 K CB -0.556 32.003 32.500 0.098 0.000 0.714 160 K HN 0.443 nan 8.250 nan 0.000 0.440 161 W N 1.809 123.100 121.300 -0.015 0.000 2.355 161 W HA -0.134 4.526 4.660 0.000 0.000 0.309 161 W C 1.712 178.209 176.519 -0.037 0.000 1.206 161 W CA 1.314 58.646 57.345 -0.021 0.000 1.284 161 W CB -0.333 29.101 29.460 -0.045 0.000 1.145 161 W HN -0.004 nan 8.180 nan 0.000 0.502 162 L N 0.461 121.701 121.223 0.029 0.000 2.017 162 L HA -0.247 4.093 4.340 0.000 0.000 0.208 162 L C 2.464 179.217 176.870 -0.194 0.000 1.073 162 L CA 1.793 56.545 54.840 -0.146 0.000 0.745 162 L CB -0.882 41.189 42.059 0.020 0.000 0.894 162 L HN -0.089 nan 8.230 nan 0.000 0.432 163 K N -0.155 120.191 120.400 -0.090 0.000 2.057 163 K HA -0.108 4.212 4.320 0.000 0.000 0.207 163 K C 2.066 178.587 176.600 -0.132 0.000 1.049 163 K CA 1.249 57.482 56.287 -0.089 0.000 0.931 163 K CB -0.486 31.994 32.500 -0.033 0.000 0.714 163 K HN 0.363 nan 8.250 nan 0.000 0.440 164 G N 0.959 109.704 108.800 -0.092 0.000 2.446 164 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 164 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 164 G C 1.428 176.271 174.900 -0.094 0.000 1.168 164 G CA 0.807 45.910 45.100 0.004 0.000 0.771 164 G HN 0.140 nan 8.290 nan 0.000 0.551 165 L N 0.041 121.044 121.223 -0.367 0.000 2.042 165 L HA -0.083 4.257 4.340 0.000 0.000 0.210 165 L C 2.800 179.436 176.870 -0.390 0.000 1.076 165 L CA 1.585 56.095 54.840 -0.550 0.000 0.749 165 L CB -0.315 41.043 42.059 -1.168 0.000 0.893 165 L HN 0.211 nan 8.230 nan 0.000 0.432 166 K N 0.555 120.762 120.400 -0.322 0.000 2.032 166 K HA -0.268 4.052 4.320 0.000 0.000 0.209 166 K C 2.020 178.530 176.600 -0.151 0.000 1.048 166 K CA 1.858 58.060 56.287 -0.143 0.000 0.927 166 K CB -0.045 32.382 32.500 -0.121 0.000 0.712 166 K HN 0.151 nan 8.250 nan 0.000 0.441 167 E N -1.231 118.798 120.200 -0.286 0.000 2.122 167 E HA -0.082 4.268 4.350 0.000 0.000 0.190 167 E C 1.178 177.478 176.600 -0.499 0.000 0.977 167 E CA 1.452 57.545 56.400 -0.510 0.000 0.820 167 E CB -0.044 29.109 29.700 -0.911 0.000 0.770 167 E HN 0.572 nan 8.360 nan 0.000 0.462 168 Y N -1.333 118.968 120.300 0.002 0.000 2.526 168 Y HA 0.426 4.976 4.550 0.000 0.000 0.265 168 Y C 1.303 177.250 175.900 0.079 0.000 1.092 168 Y CA -0.257 57.871 58.100 0.046 0.000 1.277 168 Y CB 0.646 39.148 38.460 0.070 0.000 1.228 168 Y HN 0.053 nan 8.280 nan 0.000 0.507 169 G N 0.645 109.559 108.800 0.189 0.000 2.557 169 G HA2 0.470 4.430 3.960 0.000 0.000 0.292 169 G HA3 0.470 4.430 3.960 0.000 0.000 0.292 169 G C -1.243 173.788 174.900 0.219 0.000 1.237 169 G CA -0.434 44.805 45.100 0.231 0.000 0.978 169 G HN -0.102 nan 8.290 nan 0.000 0.498 170 K N 0.761 121.241 120.400 0.134 0.000 2.292 170 K HA 0.522 4.842 4.320 0.000 0.000 0.257 170 K C -2.457 173.746 176.600 -0.661 0.000 0.940 170 K CA -1.982 54.189 56.287 -0.192 0.000 0.811 170 K CB 2.607 34.987 32.500 -0.200 0.000 1.120 170 K HN 0.224 nan 8.250 nan 0.000 0.428 171 P HA 0.281 nan 4.420 nan 0.000 0.286 171 P C -1.324 175.309 177.300 -1.112 0.000 1.261 171 P CA -0.358 62.019 63.100 -1.205 0.000 0.821 171 P CB 0.867 32.076 31.700 -0.819 0.000 1.013 172 Y N -0.651 119.357 120.300 -0.487 0.000 2.581 172 Y HA 0.504 5.054 4.550 0.000 0.000 0.345 172 Y C 1.453 177.198 175.900 -0.259 0.000 1.036 172 Y CA -0.962 56.955 58.100 -0.304 0.000 1.042 172 Y CB 1.475 39.776 38.460 -0.265 0.000 1.289 172 Y HN 0.346 nan 8.280 nan 0.000 0.471 173 A N 1.004 123.818 122.820 -0.010 0.000 1.970 173 A HA 0.158 4.479 4.320 0.000 0.000 0.216 173 A C 0.258 177.820 177.584 -0.036 0.000 1.170 173 A CA 1.033 53.044 52.037 -0.043 0.000 0.645 173 A CB -0.094 18.892 19.000 -0.024 0.000 0.816 173 A HN 0.690 nan 8.150 nan 0.000 0.447 174 K N -1.976 118.400 120.400 -0.040 0.000 2.466 174 K HA 0.358 4.678 4.320 0.000 0.000 0.260 174 K C -0.244 176.252 176.600 -0.175 0.000 1.011 174 K CA -0.835 55.416 56.287 -0.061 0.000 0.871 174 K CB 0.829 33.323 32.500 -0.010 0.000 1.404 174 K HN -0.098 nan 8.250 nan 0.000 0.450 175 N N 0.599 119.125 118.700 -0.290 0.000 2.188 175 N HA -0.146 4.594 4.740 0.000 0.000 0.184 175 N C 1.500 176.597 175.510 -0.688 0.000 1.018 175 N CA 1.827 54.519 53.050 -0.596 0.000 0.858 175 N CB -0.243 37.596 38.487 -1.081 0.000 0.989 175 N HN 0.626 nan 8.380 nan 0.000 0.426 176 S N 0.208 115.580 115.700 -0.546 0.000 2.355 176 S HA -0.055 4.415 4.470 0.000 0.000 0.222 176 S C 2.246 176.680 174.600 -0.276 0.000 1.031 176 S CA 0.949 58.961 58.200 -0.313 0.000 0.993 176 S CB -0.836 62.344 63.200 -0.033 0.000 0.859 176 S HN 0.013 nan 8.310 nan 0.000 0.453 177 V N 2.834 122.613 119.914 -0.224 0.000 2.332 177 V HA -0.188 3.933 4.120 0.000 0.000 0.248 177 V C 3.137 178.946 176.094 -0.474 0.000 1.055 177 V CA 1.759 63.918 62.300 -0.235 0.000 1.038 177 V CB -1.563 30.194 31.823 -0.110 0.000 0.651 177 V HN 0.672 nan 8.190 nan 0.000 0.450 178 A N -0.001 122.498 122.820 -0.535 0.000 1.865 178 A HA -0.255 4.065 4.320 0.000 0.000 0.217 178 A C 2.236 179.441 177.584 -0.632 0.000 1.191 178 A CA 2.368 53.935 52.037 -0.783 0.000 0.623 178 A CB -0.684 18.049 19.000 -0.444 0.000 0.826 178 A HN 0.561 nan 8.150 nan 0.000 0.444 179 L N -0.956 119.971 121.223 -0.494 0.000 2.083 179 L HA -0.195 4.146 4.340 0.000 0.000 0.209 179 L C 2.487 179.041 176.870 -0.527 0.000 1.083 179 L CA 2.608 57.168 54.840 -0.466 0.000 0.752 179 L CB -0.310 41.467 42.059 -0.470 0.000 0.899 179 L HN 0.475 nan 8.230 nan 0.000 0.433 180 Q N 0.097 119.601 119.800 -0.492 0.000 2.245 180 Q HA -0.012 4.329 4.340 0.000 0.000 0.201 180 Q C 2.030 177.858 176.000 -0.288 0.000 0.955 180 Q CA 1.520 57.086 55.803 -0.395 0.000 0.870 180 Q CB -0.213 28.399 28.738 -0.209 0.000 0.945 180 Q HN 0.613 nan 8.270 nan 0.000 0.461 181 A N -0.602 121.997 122.820 -0.368 0.000 1.969 181 A HA -0.048 4.272 4.320 0.000 0.000 0.218 181 A C 2.150 179.606 177.584 -0.214 0.000 1.169 181 A CA 1.327 53.183 52.037 -0.302 0.000 0.635 181 A CB -0.502 18.168 19.000 -0.550 0.000 0.810 181 A HN 0.264 nan 8.150 nan 0.000 0.445 182 V N -0.339 119.417 119.914 -0.262 0.000 2.453 182 V HA -0.179 3.941 4.120 0.000 0.000 0.247 182 V C 2.506 178.534 176.094 -0.110 0.000 1.048 182 V CA 2.256 64.463 62.300 -0.154 0.000 1.049 182 V CB -0.370 31.354 31.823 -0.165 0.000 0.672 182 V HN 0.712 nan 8.190 nan 0.000 0.457 183 E N 1.023 121.119 120.200 -0.174 0.000 2.150 183 E HA -0.176 4.175 4.350 0.000 0.000 0.193 183 E C 1.645 178.237 176.600 -0.014 0.000 0.985 183 E CA 1.502 57.842 56.400 -0.100 0.000 0.814 183 E CB -0.313 29.274 29.700 -0.188 0.000 0.752 183 E HN 0.781 nan 8.360 nan 0.000 0.466 184 N N -0.576 118.102 118.700 -0.037 0.000 2.571 184 N HA 0.065 4.806 4.740 0.000 0.000 0.189 184 N C 0.887 176.402 175.510 0.008 0.000 1.154 184 N CA 0.451 53.499 53.050 -0.002 0.000 0.907 184 N CB 0.330 38.809 38.487 -0.013 0.000 0.977 184 N HN 0.267 nan 8.380 nan 0.000 0.449 185 G N 1.209 110.013 108.800 0.006 0.000 2.166 185 G HA2 -0.366 3.594 3.960 0.000 0.000 0.260 185 G HA3 -0.366 3.594 3.960 0.000 0.000 0.260 185 G C 0.704 175.620 174.900 0.025 0.000 0.986 185 G CA 0.678 45.791 45.100 0.021 0.000 0.683 185 G HN 0.547 nan 8.290 nan 0.000 0.527 186 E N -0.960 119.251 120.200 0.019 0.000 2.204 186 E HA 0.138 4.488 4.350 0.000 0.000 0.194 186 E C 0.972 177.613 176.600 0.068 0.000 0.989 186 E CA 0.706 57.132 56.400 0.044 0.000 0.824 186 E CB 0.451 30.185 29.700 0.056 0.000 0.756 186 E HN 0.520 nan 8.360 nan 0.000 0.477 187 I N 0.591 121.195 120.570 0.058 0.000 2.752 187 I HA 0.029 4.199 4.170 0.000 0.000 0.295 187 I C -0.414 175.752 176.117 0.082 0.000 1.219 187 I CA -0.421 60.932 61.300 0.089 0.000 1.030 187 I CB 2.345 40.413 38.000 0.113 0.000 1.259 187 I HN -0.179 nan 8.210 nan 0.000 0.423 188 D N 3.649 124.132 120.400 0.137 0.000 2.183 188 D HA 0.222 4.862 4.640 0.000 0.000 0.203 188 D C 0.582 176.991 176.300 0.182 0.000 0.969 188 D CA 1.082 55.185 54.000 0.171 0.000 0.842 188 D CB 0.575 41.518 40.800 0.237 0.000 0.957 188 D HN 0.616 nan 8.370 nan 0.000 0.484 189 A N -1.002 121.900 122.820 0.136 0.000 2.564 189 A HA 0.811 5.131 4.320 0.000 0.000 0.291 189 A C -1.719 175.835 177.584 -0.050 0.000 1.102 189 A CA -0.108 51.964 52.037 0.058 0.000 0.660 189 A CB 1.089 20.127 19.000 0.064 0.000 1.283 189 A HN 0.164 nan 8.150 nan 0.000 0.430 190 A N -0.283 122.467 122.820 -0.118 0.000 2.605 190 A HA 0.633 4.954 4.320 0.000 0.000 0.294 190 A C -1.545 175.960 177.584 -0.133 0.000 1.062 190 A CA -0.524 51.437 52.037 -0.127 0.000 0.682 190 A CB 0.542 19.461 19.000 -0.134 0.000 1.278 190 A HN 1.240 nan 8.150 nan 0.000 0.410 191 L N 3.066 124.245 121.223 -0.073 0.000 2.278 191 L HA 0.609 4.949 4.340 0.000 0.000 0.287 191 L C 0.168 177.054 176.870 0.026 0.000 1.072 191 L CA -0.080 54.767 54.840 0.012 0.000 0.819 191 L CB -0.217 41.941 42.059 0.164 0.000 1.176 191 L HN 0.750 nan 8.230 nan 0.000 0.435 192 I N 0.012 120.581 120.570 -0.000 0.000 3.516 192 I HA 0.529 4.699 4.170 0.000 0.000 0.307 192 I C -0.817 175.328 176.117 0.046 0.000 1.157 192 I CA -1.213 60.067 61.300 -0.033 0.000 0.983 192 I CB 2.145 40.046 38.000 -0.164 0.000 1.351 192 I HN 0.383 nan 8.210 nan 0.000 0.484 193 N N 1.689 120.428 118.700 0.066 0.000 2.489 193 N HA 0.223 4.963 4.740 0.000 0.000 0.284 193 N C 0.505 176.001 175.510 -0.024 0.000 1.158 193 N CA -0.649 52.430 53.050 0.048 0.000 0.965 193 N CB 0.702 39.186 38.487 -0.006 0.000 1.195 193 N HN 0.699 nan 8.380 nan 0.000 0.506 194 N N 1.475 120.209 118.700 0.056 0.000 2.188 194 N HA -0.237 4.503 4.740 0.000 0.000 0.184 194 N C 1.374 176.944 175.510 0.100 0.000 1.018 194 N CA 1.707 54.837 53.050 0.134 0.000 0.858 194 N CB -0.506 38.146 38.487 0.275 0.000 0.989 194 N HN 0.758 nan 8.380 nan 0.000 0.426 195 Y N -0.891 119.477 120.300 0.114 0.000 2.439 195 Y HA 0.096 4.646 4.550 0.000 0.000 0.292 195 Y C 1.802 177.704 175.900 0.003 0.000 1.130 195 Y CA 0.134 58.240 58.100 0.009 0.000 1.254 195 Y CB -1.113 37.276 38.460 -0.118 0.000 1.000 195 Y HN -0.156 nan 8.280 nan 0.000 0.554 196 Y N -1.053 119.091 120.300 -0.260 0.000 2.256 196 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 196 Y C 2.319 178.237 175.900 0.030 0.000 1.155 196 Y CA 1.408 59.438 58.100 -0.117 0.000 1.203 196 Y CB -0.865 37.449 38.460 -0.244 0.000 0.980 196 Y HN 0.327 nan 8.280 nan 0.000 0.530 197 W N 0.298 121.634 121.300 0.060 0.000 2.354 197 W HA -0.267 4.393 4.660 -0.000 0.000 0.315 197 W C 2.794 179.346 176.519 0.055 0.000 1.206 197 W CA 2.471 59.834 57.345 0.029 0.000 1.290 197 W CB -0.685 28.767 29.460 -0.012 0.000 1.152 197 W HN 0.253 nan 8.180 nan 0.000 0.489 198 H N -0.069 119.191 119.070 0.317 0.000 2.289 198 H HA -0.215 4.342 4.556 0.001 0.000 0.296 198 H C 2.165 177.413 175.328 -0.134 0.000 1.091 198 H CA 3.168 59.257 56.048 0.069 0.000 1.274 198 H CB -0.649 29.048 29.762 -0.108 0.000 1.364 198 H HN 0.093 nan 8.280 nan 0.000 0.490 199 A N 0.041 122.853 122.820 -0.013 0.000 1.883 199 A HA -0.191 4.129 4.320 0.000 0.000 0.217 199 A C 2.387 179.878 177.584 -0.155 0.000 1.186 199 A CA 1.645 53.638 52.037 -0.074 0.000 0.624 199 A CB -1.348 17.674 19.000 0.036 0.000 0.822 199 A HN 0.564 nan 8.150 nan 0.000 0.444 200 F N 0.708 120.482 119.950 -0.293 0.000 2.046 200 F HA -0.162 4.365 4.527 0.000 0.000 0.297 200 F C 2.683 178.201 175.800 -0.470 0.000 1.123 200 F CA 1.494 59.274 58.000 -0.366 0.000 1.199 200 F CB -0.630 38.110 39.000 -0.434 0.000 0.972 200 F HN 0.253 nan 8.300 nan 0.000 0.474 201 A N -0.158 122.333 122.820 -0.549 0.000 1.940 201 A HA -0.209 4.111 4.320 0.000 0.000 0.219 201 A C 2.246 179.540 177.584 -0.483 0.000 1.176 201 A CA 1.582 53.248 52.037 -0.618 0.000 0.631 201 A CB -0.606 17.904 19.000 -0.818 0.000 0.814 201 A HN 0.280 nan 8.150 nan 0.000 0.446 202 R N -0.273 119.925 120.500 -0.504 0.000 2.075 202 R HA -0.079 4.262 4.340 0.000 0.000 0.232 202 R C 1.996 178.115 176.300 -0.302 0.000 1.126 202 R CA 1.791 57.656 56.100 -0.393 0.000 0.963 202 R CB -0.742 29.310 30.300 -0.413 0.000 0.858 202 R HN 0.686 nan 8.270 nan 0.000 0.435 203 E N -0.060 119.938 120.200 -0.335 0.000 2.072 203 E HA -0.119 4.231 4.350 0.000 0.000 0.190 203 E C 1.601 177.986 176.600 -0.358 0.000 0.982 203 E CA 1.328 57.544 56.400 -0.308 0.000 0.803 203 E CB 0.084 29.594 29.700 -0.316 0.000 0.755 203 E HN 0.011 nan 8.360 nan 0.000 0.453 204 K N -0.991 119.109 120.400 -0.501 0.000 2.323 204 K HA 0.206 4.526 4.320 0.000 0.000 0.197 204 K C -0.392 176.010 176.600 -0.330 0.000 1.043 204 K CA 0.729 56.725 56.287 -0.485 0.000 0.997 204 K CB 0.928 32.973 32.500 -0.758 0.000 0.807 204 K HN 0.191 nan 8.250 nan 0.000 0.497 205 G N 0.102 108.720 108.800 -0.304 0.000 3.409 205 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 205 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 205 G C 0.250 175.016 174.900 -0.223 0.000 1.017 205 G CA -0.144 44.824 45.100 -0.220 0.000 0.854 205 G HN 0.183 nan 8.290 nan 0.000 0.508 206 V N 2.144 121.947 119.914 -0.185 0.000 2.568 206 V HA -0.181 3.939 4.120 0.000 0.000 0.253 206 V C 2.474 178.514 176.094 -0.090 0.000 1.072 206 V CA 3.007 65.218 62.300 -0.149 0.000 1.084 206 V CB -0.029 31.773 31.823 -0.034 0.000 0.676 206 V HN 0.782 nan 8.190 nan 0.000 0.469 207 Q N 0.667 120.421 119.800 -0.077 0.000 2.291 207 Q HA -0.027 4.313 4.340 0.000 0.000 0.205 207 Q C 1.731 177.684 176.000 -0.078 0.000 0.970 207 Q CA 1.321 57.100 55.803 -0.040 0.000 0.876 207 Q CB -0.509 28.214 28.738 -0.024 0.000 0.935 207 Q HN 0.747 nan 8.270 nan 0.000 0.455 208 N N -0.862 117.743 118.700 -0.160 0.000 2.336 208 N HA 0.033 4.773 4.740 0.000 0.000 0.189 208 N C -0.413 174.833 175.510 -0.440 0.000 1.113 208 N CA 0.086 52.993 53.050 -0.238 0.000 0.858 208 N CB 0.986 39.353 38.487 -0.201 0.000 0.970 208 N HN -0.040 nan 8.380 nan 0.000 0.471 209 V N 1.545 121.239 119.914 -0.366 0.000 2.435 209 V HA 0.175 4.295 4.120 0.000 0.000 0.290 209 V C 0.469 176.393 176.094 -0.283 0.000 1.030 209 V CA -0.550 61.549 62.300 -0.335 0.000 0.881 209 V CB 1.739 33.432 31.823 -0.216 0.000 0.983 209 V HN 0.251 nan 8.190 nan 0.000 0.445 210 H N 1.223 120.310 119.070 0.030 0.000 2.652 210 H HA 0.137 4.694 4.556 0.000 0.000 0.274 210 H C 1.071 176.395 175.328 -0.008 0.000 1.021 210 H CA 0.389 56.448 56.048 0.019 0.000 1.187 210 H CB 0.485 30.253 29.762 0.009 0.000 1.505 210 H HN 0.694 nan 8.280 nan 0.000 0.530 211 T N -0.366 114.239 114.554 0.086 0.000 2.909 211 T HA 0.565 4.915 4.350 0.000 0.000 0.289 211 T C 0.434 175.194 174.700 0.100 0.000 1.005 211 T CA -0.811 61.303 62.100 0.023 0.000 1.084 211 T CB 2.337 71.221 68.868 0.027 0.000 0.975 211 T HN -0.070 nan 8.240 nan 0.000 0.509 212 R N 0.896 121.147 120.500 -0.416 0.000 2.888 212 R HA 0.613 4.953 4.340 0.000 0.000 0.266 212 R C -0.711 175.221 176.300 -0.613 0.000 1.020 212 R CA -1.573 54.176 56.100 -0.585 0.000 0.963 212 R CB 1.274 31.129 30.300 -0.741 0.000 1.197 212 R HN 0.762 nan 8.270 nan 0.000 0.481 213 L N 1.681 122.498 121.223 -0.677 0.000 2.307 213 L HA 0.464 4.804 4.340 0.000 0.000 0.282 213 L C 0.216 176.764 176.870 -0.538 0.000 1.051 213 L CA -0.809 53.672 54.840 -0.598 0.000 0.804 213 L CB 1.253 42.834 42.059 -0.797 0.000 1.197 213 L HN 0.553 nan 8.230 nan 0.000 0.431 214 N N 1.710 120.183 118.700 -0.379 0.000 2.405 214 N HA 0.513 5.253 4.740 0.000 0.000 0.299 214 N C -1.506 173.710 175.510 -0.490 0.000 1.075 214 N CA -0.371 52.494 53.050 -0.308 0.000 0.884 214 N CB 1.078 39.523 38.487 -0.069 0.000 1.194 214 N HN 0.227 nan 8.380 nan 0.000 0.491 215 F N 3.293 123.252 119.950 0.016 0.000 2.430 215 F HA 0.344 4.872 4.527 0.000 0.000 0.362 215 F C 0.927 176.700 175.800 -0.045 0.000 1.103 215 F CA -0.941 57.050 58.000 -0.015 0.000 1.045 215 F CB 1.211 40.194 39.000 -0.029 0.000 1.276 215 F HN 0.340 nan 8.300 nan 0.000 0.444 216 V N 4.881 124.872 119.914 0.129 0.000 2.515 216 V HA -0.107 4.013 4.120 0.000 0.000 0.250 216 V C 1.280 177.345 176.094 -0.048 0.000 1.058 216 V CA 1.287 63.621 62.300 0.055 0.000 1.064 216 V CB -0.462 31.402 31.823 0.069 0.000 0.675 216 V HN 0.906 nan 8.190 nan 0.000 0.461 217 R N -1.273 119.190 120.500 -0.061 0.000 3.520 217 R HA -0.322 4.018 4.340 0.000 0.000 0.595 217 R C 0.694 176.912 176.300 -0.136 0.000 0.241 217 R CA 1.145 57.137 56.100 -0.179 0.000 1.835 217 R CB -1.458 28.628 30.300 -0.357 0.000 0.891 217 R HN 0.675 nan 8.270 nan 0.000 0.612 218 H N 1.031 120.105 119.070 0.006 0.000 2.862 218 H HA -0.132 4.424 4.556 0.000 0.000 0.290 218 H C 0.008 175.329 175.328 -0.011 0.000 1.211 218 H CA 0.569 56.615 56.048 -0.002 0.000 1.140 218 H CB -0.907 28.855 29.762 -0.000 0.000 1.341 218 H HN 0.546 nan 8.280 nan 0.000 0.392 219 R N -1.714 118.825 120.500 0.065 0.000 3.863 219 R HA -0.203 4.137 4.340 0.000 0.000 0.313 219 R C -0.227 176.082 176.300 0.016 0.000 1.202 219 R CA 1.267 57.383 56.100 0.027 0.000 0.852 219 R CB -2.358 27.957 30.300 0.024 0.000 1.292 219 R HN 0.691 nan 8.270 nan 0.000 0.519 220 D N 0.845 121.262 120.400 0.028 0.000 2.443 220 D HA 0.115 4.755 4.640 0.000 0.000 0.239 220 D C -1.051 175.224 176.300 -0.041 0.000 1.136 220 D CA -1.367 52.632 54.000 -0.003 0.000 0.879 220 D CB 0.926 41.739 40.800 0.021 0.000 1.195 220 D HN -0.113 nan 8.370 nan 0.000 0.443 221 P HA -0.075 nan 4.420 nan 0.000 0.217 221 P C 1.187 178.411 177.300 -0.126 0.000 1.148 221 P CA 1.180 64.200 63.100 -0.134 0.000 0.828 221 P CB 0.083 31.647 31.700 -0.226 0.000 0.783 222 G N -0.341 108.397 108.800 -0.103 0.000 2.559 222 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 222 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 222 G C 1.355 176.260 174.900 0.008 0.000 1.126 222 G CA 0.622 45.698 45.100 -0.041 0.000 0.778 222 G HN 0.362 nan 8.290 nan 0.000 0.543 223 A N -0.232 122.588 122.820 -0.000 0.000 2.251 223 A HA 0.490 4.810 4.320 0.000 0.000 0.209 223 A C 0.991 178.573 177.584 -0.004 0.000 1.187 223 A CA -0.433 51.615 52.037 0.018 0.000 0.823 223 A CB -0.131 18.870 19.000 0.002 0.000 0.846 223 A HN 0.363 nan 8.150 nan 0.000 0.486 224 L N 0.367 121.579 121.223 -0.020 0.000 2.554 224 L HA 0.183 4.523 4.340 0.000 0.000 0.293 224 L C -0.307 176.540 176.870 -0.038 0.000 1.252 224 L CA 0.993 55.814 54.840 -0.032 0.000 0.862 224 L CB 0.570 42.604 42.059 -0.042 0.000 1.113 224 L HN 0.041 nan 8.230 nan 0.000 0.510 225 V N 3.859 123.723 119.914 -0.084 0.000 2.709 225 V HA 0.638 4.758 4.120 0.000 0.000 0.308 225 V C 0.035 175.923 176.094 -0.343 0.000 1.062 225 V CA 0.037 62.223 62.300 -0.190 0.000 0.901 225 V CB 2.087 33.749 31.823 -0.269 0.000 1.003 225 V HN 1.066 nan 8.190 nan 0.000 0.425 226 T N 1.355 115.679 114.554 -0.384 0.000 2.910 226 T HA 0.791 5.142 4.350 0.000 0.000 0.287 226 T C -1.308 173.038 174.700 -0.590 0.000 1.050 226 T CA -0.675 61.202 62.100 -0.372 0.000 1.011 226 T CB 1.857 70.686 68.868 -0.064 0.000 1.195 226 T HN 0.326 nan 8.240 nan 0.000 0.540 227 Y N 0.028 120.350 120.300 0.037 0.000 2.373 227 Y HA 0.616 5.166 4.550 0.001 0.000 0.336 227 Y C 0.599 176.492 175.900 -0.012 0.000 0.979 227 Y CA -0.922 57.195 58.100 0.029 0.000 1.080 227 Y CB 2.268 40.751 38.460 0.038 0.000 1.190 227 Y HN 0.857 nan 8.280 nan 0.000 0.446 228 S N 1.825 117.591 115.700 0.110 0.000 2.601 228 S HA 0.847 5.317 4.470 0.000 0.000 0.271 228 S C 0.103 174.750 174.600 0.079 0.000 1.305 228 S CA 0.239 58.453 58.200 0.024 0.000 1.022 228 S CB 0.609 63.785 63.200 -0.040 0.000 0.940 228 S HN 1.012 nan 8.310 nan 0.000 0.525 229 G N 0.856 109.680 108.800 0.039 0.000 2.645 229 G HA2 0.769 4.729 3.960 0.000 0.000 0.292 229 G HA3 0.769 4.729 3.960 0.000 0.000 0.292 229 G C -1.353 173.611 174.900 0.107 0.000 1.415 229 G CA -0.158 44.997 45.100 0.092 0.000 0.785 229 G HN 1.143 nan 8.290 nan 0.000 0.483 230 A N -1.453 121.439 122.820 0.120 0.000 2.530 230 A HA 1.122 5.443 4.320 0.000 0.000 0.288 230 A C -0.385 177.297 177.584 0.164 0.000 1.172 230 A CA -0.007 52.085 52.037 0.091 0.000 0.733 230 A CB 1.571 20.567 19.000 -0.007 0.000 1.320 230 A HN 2.563 nan 8.150 nan 0.000 0.419 231 A N -0.901 122.027 122.820 0.180 0.000 2.597 231 A HA 0.630 4.950 4.320 0.000 0.000 0.292 231 A C -1.550 176.149 177.584 0.192 0.000 1.057 231 A CA -0.326 51.845 52.037 0.223 0.000 0.674 231 A CB 0.586 19.775 19.000 0.316 0.000 1.278 231 A HN 1.527 nan 8.150 nan 0.000 0.416 232 V N 1.659 121.662 119.914 0.150 0.000 2.472 232 V HA 0.424 4.545 4.120 0.000 0.000 0.290 232 V C 0.037 176.187 176.094 0.093 0.000 1.037 232 V CA -0.398 61.967 62.300 0.108 0.000 0.908 232 V CB 1.341 33.211 31.823 0.078 0.000 0.985 232 V HN 0.705 nan 8.190 nan 0.000 0.454 233 L N 4.386 125.644 121.223 0.058 0.000 2.350 233 L HA 0.377 4.717 4.340 0.000 0.000 0.275 233 L C 1.416 178.295 176.870 0.013 0.000 1.099 233 L CA -0.414 54.440 54.840 0.024 0.000 0.808 233 L CB 0.796 42.836 42.059 -0.031 0.000 1.149 233 L HN 0.660 nan 8.230 nan 0.000 0.442 234 K N 0.645 121.052 120.400 0.012 0.000 2.209 234 K HA -0.131 4.189 4.320 0.000 0.000 0.204 234 K C 1.966 178.563 176.600 -0.004 0.000 1.048 234 K CA 1.505 57.797 56.287 0.008 0.000 0.940 234 K CB -0.043 32.463 32.500 0.010 0.000 0.729 234 K HN 0.769 nan 8.250 nan 0.000 0.451 235 S N 0.640 116.329 115.700 -0.018 0.000 2.453 235 S HA -0.067 4.403 4.470 0.000 0.000 0.231 235 S C 1.123 175.708 174.600 -0.025 0.000 1.005 235 S CA 0.098 58.282 58.200 -0.026 0.000 0.949 235 S CB -0.170 63.004 63.200 -0.044 0.000 0.774 235 S HN 0.172 nan 8.310 nan 0.000 0.510 236 S N 0.954 116.640 115.700 -0.023 0.000 2.558 236 S HA 0.032 4.502 4.470 0.000 0.000 0.291 236 S C 0.677 175.270 174.600 -0.011 0.000 1.306 236 S CA -0.215 57.972 58.200 -0.022 0.000 1.056 236 S CB 0.550 63.743 63.200 -0.012 0.000 0.836 236 S HN 0.589 nan 8.310 nan 0.000 0.504 237 Q N 2.764 122.557 119.800 -0.012 0.000 2.319 237 Q HA 0.217 4.557 4.340 0.000 0.000 0.202 237 Q C -0.059 175.942 176.000 0.001 0.000 0.896 237 Q CA 0.236 56.036 55.803 -0.005 0.000 0.942 237 Q CB 0.210 28.945 28.738 -0.006 0.000 1.083 237 Q HN 0.791 nan 8.270 nan 0.000 0.510 238 N N -0.320 118.381 118.700 0.001 0.000 2.541 238 N HA 0.120 4.860 4.740 0.000 0.000 0.297 238 N C 0.199 175.721 175.510 0.020 0.000 1.503 238 N CA -0.131 52.926 53.050 0.010 0.000 0.919 238 N CB 0.655 39.145 38.487 0.005 0.000 1.305 238 N HN -0.037 nan 8.380 nan 0.000 0.501 239 K N 0.658 121.070 120.400 0.020 0.000 2.044 239 K HA -0.171 4.149 4.320 0.000 0.000 0.210 239 K C 0.780 177.405 176.600 0.041 0.000 1.049 239 K CA 1.540 57.843 56.287 0.027 0.000 0.927 239 K CB 0.164 32.677 32.500 0.022 0.000 0.713 239 K HN 0.202 nan 8.250 nan 0.000 0.443 240 D N 0.333 120.759 120.400 0.042 0.000 2.117 240 D HA -0.143 4.498 4.640 0.000 0.000 0.197 240 D C 1.624 177.974 176.300 0.084 0.000 0.987 240 D CA 1.239 55.272 54.000 0.054 0.000 0.829 240 D CB -0.016 40.810 40.800 0.045 0.000 0.961 240 D HN 0.340 nan 8.370 nan 0.000 0.460 241 E N 0.135 120.389 120.200 0.091 0.000 2.285 241 E HA 0.014 4.364 4.350 0.000 0.000 0.194 241 E C 1.979 178.667 176.600 0.146 0.000 0.997 241 E CA 0.533 57.024 56.400 0.151 0.000 0.845 241 E CB 0.120 29.904 29.700 0.140 0.000 0.782 241 E HN 0.165 nan 8.360 nan 0.000 0.491 242 A N 1.522 124.390 122.820 0.080 0.000 1.929 242 A HA -0.156 4.164 4.320 0.000 0.000 0.216 242 A C 1.903 179.545 177.584 0.097 0.000 1.176 242 A CA 1.040 53.116 52.037 0.064 0.000 0.628 242 A CB -0.091 18.931 19.000 0.037 0.000 0.816 242 A HN -0.001 nan 8.150 nan 0.000 0.444 243 K N -0.185 120.267 120.400 0.087 0.000 2.097 243 K HA -0.111 4.209 4.320 0.000 0.000 0.205 243 K C 2.086 178.744 176.600 0.096 0.000 1.050 243 K CA 1.271 57.604 56.287 0.078 0.000 0.938 243 K CB -0.166 32.371 32.500 0.061 0.000 0.718 243 K HN 0.450 nan 8.250 nan 0.000 0.442 244 K N 0.510 120.997 120.400 0.145 0.000 2.026 244 K HA -0.170 4.150 4.320 0.000 0.000 0.208 244 K C 2.086 178.826 176.600 0.233 0.000 1.048 244 K CA 1.262 57.685 56.287 0.227 0.000 0.929 244 K CB -0.227 32.465 32.500 0.319 0.000 0.713 244 K HN -0.027 nan 8.250 nan 0.000 0.439 245 F N 1.315 121.174 119.950 -0.151 0.000 2.091 245 F HA -0.252 4.275 4.527 0.000 0.000 0.299 245 F C 1.858 177.516 175.800 -0.237 0.000 1.103 245 F CA 1.414 59.017 58.000 -0.663 0.000 1.228 245 F CB -0.318 38.210 39.000 -0.787 0.000 0.984 245 F HN -0.188 nan 8.300 nan 0.000 0.477 246 V N 0.065 119.914 119.914 -0.110 0.000 2.453 246 V HA -0.200 3.921 4.120 0.000 0.000 0.247 246 V C 2.694 178.722 176.094 -0.111 0.000 1.048 246 V CA 1.389 63.597 62.300 -0.153 0.000 1.049 246 V CB -1.523 30.290 31.823 -0.017 0.000 0.672 246 V HN 0.455 nan 8.190 nan 0.000 0.457 247 A N 0.112 122.921 122.820 -0.018 0.000 1.883 247 A HA -0.283 4.037 4.320 0.000 0.000 0.217 247 A C 2.122 179.707 177.584 0.002 0.000 1.186 247 A CA 2.199 54.241 52.037 0.008 0.000 0.624 247 A CB -0.802 18.235 19.000 0.061 0.000 0.822 247 A HN 0.539 nan 8.150 nan 0.000 0.444 248 F N 0.605 120.496 119.950 -0.098 0.000 2.126 248 F HA -0.169 4.358 4.527 0.000 0.000 0.299 248 F C 1.898 177.585 175.800 -0.189 0.000 1.096 248 F CA 1.730 59.682 58.000 -0.079 0.000 1.255 248 F CB -0.191 38.843 39.000 0.057 0.000 0.997 248 F HN 0.148 nan 8.300 nan 0.000 0.479 249 L N -0.305 120.726 121.223 -0.320 0.000 2.093 249 L HA -0.155 4.186 4.340 0.000 0.000 0.208 249 L C 2.599 179.293 176.870 -0.294 0.000 1.085 249 L CA 1.294 55.894 54.840 -0.401 0.000 0.755 249 L CB -1.091 40.697 42.059 -0.452 0.000 0.904 249 L HN 0.274 nan 8.230 nan 0.000 0.435 250 A N -0.295 122.401 122.820 -0.206 0.000 2.178 250 A HA 0.235 4.555 4.320 0.000 0.000 0.211 250 A C 1.323 178.821 177.584 -0.143 0.000 1.157 250 A CA 0.517 52.474 52.037 -0.132 0.000 0.780 250 A CB -0.543 18.412 19.000 -0.076 0.000 0.828 250 A HN 0.338 nan 8.150 nan 0.000 0.476 251 G N -0.077 108.606 108.800 -0.196 0.000 2.634 251 G HA2 0.333 4.293 3.960 0.000 0.000 0.255 251 G HA3 0.333 4.293 3.960 0.000 0.000 0.255 251 G C 0.807 175.569 174.900 -0.230 0.000 1.205 251 G CA 0.133 45.120 45.100 -0.189 0.000 0.884 251 G HN 0.499 nan 8.290 nan 0.000 0.549 252 K N -0.131 120.164 120.400 -0.174 0.000 2.001 252 K HA -0.216 4.104 4.320 0.000 0.000 0.214 252 K C 2.014 178.492 176.600 -0.203 0.000 1.050 252 K CA 1.976 58.176 56.287 -0.144 0.000 0.934 252 K CB -0.377 32.063 32.500 -0.101 0.000 0.718 252 K HN 0.576 nan 8.250 nan 0.000 0.443 253 E N 0.912 120.970 120.200 -0.235 0.000 2.070 253 E HA -0.187 4.163 4.350 0.000 0.000 0.197 253 E C 2.240 178.544 176.600 -0.492 0.000 1.004 253 E CA 1.690 57.939 56.400 -0.251 0.000 0.805 253 E CB -0.555 29.081 29.700 -0.107 0.000 0.744 253 E HN 0.518 nan 8.360 nan 0.000 0.451 254 G N 0.257 108.448 108.800 -1.015 0.000 2.422 254 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 254 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 254 G C 1.536 176.177 174.900 -0.432 0.000 1.146 254 G CA 0.741 45.174 45.100 -1.112 0.000 0.769 254 G HN 0.244 nan 8.290 nan 0.000 0.547 255 Q N 0.245 119.855 119.800 -0.317 0.000 2.079 255 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 255 Q C 2.815 178.731 176.000 -0.140 0.000 0.974 255 Q CA 0.901 56.600 55.803 -0.173 0.000 0.840 255 Q CB -0.237 28.427 28.738 -0.124 0.000 0.898 255 Q HN 0.465 nan 8.270 nan 0.000 0.430 256 R N 0.584 120.997 120.500 -0.145 0.000 2.115 256 R HA 0.006 4.347 4.340 0.000 0.000 0.230 256 R C 2.049 178.289 176.300 -0.100 0.000 1.111 256 R CA 1.186 57.216 56.100 -0.117 0.000 0.976 256 R CB -0.822 29.423 30.300 -0.092 0.000 0.870 256 R HN 0.177 nan 8.270 nan 0.000 0.445 257 A N 1.987 124.762 122.820 -0.075 0.000 1.873 257 A HA -0.091 4.230 4.320 0.000 0.000 0.215 257 A C 2.274 179.857 177.584 -0.002 0.000 1.186 257 A CA 0.945 52.982 52.037 -0.000 0.000 0.616 257 A CB -0.468 18.592 19.000 0.100 0.000 0.823 257 A HN 0.222 nan 8.150 nan 0.000 0.442 258 L N -0.702 120.509 121.223 -0.019 0.000 1.976 258 L HA -0.101 4.240 4.340 0.000 0.000 0.209 258 L C 2.556 179.405 176.870 -0.035 0.000 1.071 258 L CA 2.805 57.649 54.840 0.006 0.000 0.746 258 L CB -0.897 41.169 42.059 0.012 0.000 0.890 258 L HN 0.347 nan 8.230 nan 0.000 0.432 259 T N -1.186 113.310 114.554 -0.097 0.000 3.035 259 T HA -0.019 4.331 4.350 0.000 0.000 0.268 259 T C 1.771 176.231 174.700 -0.399 0.000 1.109 259 T CA 0.931 62.930 62.100 -0.169 0.000 1.119 259 T CB -0.282 68.489 68.868 -0.161 0.000 0.900 259 T HN 0.514 nan 8.240 nan 0.000 0.503 260 A N 0.286 122.912 122.820 -0.323 0.000 2.019 260 A HA 0.066 4.386 4.320 0.000 0.000 0.219 260 A C 2.380 179.734 177.584 -0.382 0.000 1.164 260 A CA 1.793 53.573 52.037 -0.429 0.000 0.644 260 A CB -0.516 18.375 19.000 -0.181 0.000 0.805 260 A HN 0.613 nan 8.150 nan 0.000 0.449 261 V N -2.345 117.553 119.914 -0.027 0.000 3.539 261 V HA 0.341 4.461 4.120 0.000 0.000 0.262 261 V C 0.020 176.398 176.094 0.473 0.000 1.381 261 V CA -0.172 62.310 62.300 0.303 0.000 1.060 261 V CB -0.037 31.889 31.823 0.172 0.000 0.842 261 V HN 0.368 nan 8.190 nan 0.000 0.445 262 R N 1.040 121.747 120.500 0.345 0.000 2.562 262 R HA 0.674 5.014 4.340 0.000 0.000 0.298 262 R C -0.035 176.421 176.300 0.260 0.000 0.961 262 R CA 0.147 56.391 56.100 0.241 0.000 0.881 262 R CB 1.590 31.915 30.300 0.041 0.000 1.159 262 R HN 0.260 nan 8.270 nan 0.000 0.450 263 A N 2.811 125.706 122.820 0.124 0.000 3.033 263 A HA 0.115 4.435 4.320 0.000 0.000 0.250 263 A C 0.064 177.665 177.584 0.028 0.000 1.633 263 A CA -0.011 52.065 52.037 0.065 0.000 1.290 263 A CB -0.350 18.595 19.000 -0.092 0.000 1.048 263 A HN 0.598 nan 8.150 nan 0.000 0.648 264 E N -0.466 119.724 120.200 -0.017 0.000 2.222 264 E HA 0.352 4.702 4.350 0.000 0.000 0.272 264 E C -1.308 175.253 176.600 -0.064 0.000 0.982 264 E CA -0.768 55.611 56.400 -0.035 0.000 0.842 264 E CB 1.011 30.666 29.700 -0.076 0.000 1.144 264 E HN 0.523 nan 8.360 nan 0.000 0.397 265 Y N 2.640 122.964 120.300 0.040 0.000 2.537 265 Y HA 0.084 4.634 4.550 0.000 0.000 0.339 265 Y C -1.750 174.174 175.900 0.040 0.000 1.066 265 Y CA -1.772 56.350 58.100 0.038 0.000 1.357 265 Y CB 0.100 38.585 38.460 0.041 0.000 1.175 265 Y HN 0.217 nan 8.280 nan 0.000 0.525 266 P HA 0.072 nan 4.420 nan 0.000 0.275 266 P C 0.044 177.409 177.300 0.108 0.000 1.227 266 P CA 0.017 63.165 63.100 0.080 0.000 0.781 266 P CB 1.427 33.136 31.700 0.014 0.000 0.906 267 L N 0.542 121.817 121.223 0.087 0.000 2.590 267 L HA 0.166 4.506 4.340 0.000 0.000 0.227 267 L C 1.311 178.207 176.870 0.043 0.000 1.099 267 L CA 0.094 54.984 54.840 0.084 0.000 0.872 267 L CB -0.351 41.762 42.059 0.091 0.000 1.088 267 L HN 0.425 nan 8.230 nan 0.000 0.479 268 N N 1.645 120.360 118.700 0.026 0.000 2.475 268 N HA 0.051 4.791 4.740 0.000 0.000 0.267 268 N C -1.868 173.668 175.510 0.043 0.000 1.169 268 N CA -1.283 51.780 53.050 0.022 0.000 0.947 268 N CB 1.776 40.262 38.487 -0.003 0.000 1.061 268 N HN -0.140 nan 8.380 nan 0.000 0.466 269 P HA -0.031 nan 4.420 nan 0.000 0.223 269 P C 0.288 177.597 177.300 0.014 0.000 1.151 269 P CA 1.193 64.312 63.100 0.032 0.000 0.787 269 P CB 0.147 31.866 31.700 0.031 0.000 0.788 270 H N -1.728 117.327 119.070 -0.025 0.000 2.547 270 H HA 0.146 4.702 4.556 0.000 0.000 0.266 270 H C 0.109 175.417 175.328 -0.034 0.000 0.988 270 H CA 0.151 56.181 56.048 -0.028 0.000 1.147 270 H CB -0.106 29.636 29.762 -0.034 0.000 1.365 270 H HN -0.082 nan 8.280 nan 0.000 0.589 271 V N 0.672 120.616 119.914 0.050 0.000 2.680 271 V HA 0.383 4.503 4.120 0.000 0.000 0.309 271 V C -0.587 175.503 176.094 -0.008 0.000 1.052 271 V CA -0.901 61.404 62.300 0.008 0.000 0.908 271 V CB 2.490 34.304 31.823 -0.013 0.000 1.001 271 V HN -0.165 nan 8.190 nan 0.000 0.431 272 V N 2.217 122.116 119.914 -0.026 0.000 2.686 272 V HA 0.465 4.585 4.120 0.000 0.000 0.306 272 V C 0.122 176.178 176.094 -0.062 0.000 1.065 272 V CA -0.557 61.727 62.300 -0.028 0.000 0.894 272 V CB 2.101 33.911 31.823 -0.021 0.000 1.004 272 V HN 0.913 nan 8.190 nan 0.000 0.424 273 S N 2.187 117.843 115.700 -0.073 0.000 2.572 273 S HA 0.123 4.594 4.470 0.000 0.000 0.279 273 S C 1.150 175.678 174.600 -0.120 0.000 1.341 273 S CA 0.648 58.762 58.200 -0.144 0.000 1.043 273 S CB 1.128 64.243 63.200 -0.141 0.000 0.887 273 S HN 1.153 nan 8.310 nan 0.000 0.516 274 T N 3.675 118.108 114.554 -0.201 0.000 3.145 274 T HA 0.274 4.624 4.350 0.000 0.000 0.255 274 T C 0.336 175.072 174.700 0.060 0.000 1.039 274 T CA -0.138 61.910 62.100 -0.087 0.000 0.928 274 T CB -0.541 68.266 68.868 -0.101 0.000 1.029 274 T HN 0.534 nan 8.240 nan 0.000 0.554 275 F N 2.089 121.996 119.950 -0.072 0.000 2.664 275 F HA 0.421 4.949 4.527 0.001 0.000 0.301 275 F C 0.994 176.768 175.800 -0.042 0.000 1.126 275 F CA -1.391 56.552 58.000 -0.095 0.000 1.373 275 F CB -1.184 37.648 39.000 -0.280 0.000 1.042 275 F HN 0.206 nan 8.300 nan 0.000 0.535 276 N N 0.375 119.164 118.700 0.150 0.000 2.725 276 N HA -0.241 4.499 4.740 0.000 0.000 0.249 276 N C -0.225 175.315 175.510 0.050 0.000 1.103 276 N CA 0.416 53.520 53.050 0.091 0.000 0.707 276 N CB -1.723 36.829 38.487 0.109 0.000 1.043 276 N HN 0.248 nan 8.380 nan 0.000 0.553 277 L N 0.419 121.645 121.223 0.005 0.000 2.540 277 L HA -0.034 4.307 4.340 0.000 0.000 0.276 277 L C 1.217 178.073 176.870 -0.023 0.000 1.212 277 L CA 0.168 54.951 54.840 -0.094 0.000 0.893 277 L CB 0.239 42.097 42.059 -0.336 0.000 1.138 277 L HN 0.230 nan 8.230 nan 0.000 0.491 278 E N 6.337 126.521 120.200 -0.026 0.000 2.558 278 E HA -0.006 4.344 4.350 0.000 0.000 0.255 278 E C -2.254 174.383 176.600 0.061 0.000 0.968 278 E CA -0.991 55.364 56.400 -0.075 0.000 0.939 278 E CB 0.430 29.874 29.700 -0.427 0.000 0.921 278 E HN 0.143 nan 8.360 nan 0.000 0.477 279 P HA -0.061 nan 4.420 nan 0.000 0.260 279 P C 0.631 177.919 177.300 -0.021 0.000 1.185 279 P CA 0.297 63.422 63.100 0.043 0.000 0.763 279 P CB 0.446 32.142 31.700 -0.006 0.000 0.776 280 I N 4.262 124.814 120.570 -0.029 0.000 2.145 280 I HA -0.377 3.793 4.170 0.000 0.000 0.244 280 I C 1.897 177.896 176.117 -0.196 0.000 1.075 280 I CA 2.147 63.270 61.300 -0.296 0.000 1.332 280 I CB -0.237 37.538 38.000 -0.375 0.000 1.033 280 I HN 0.385 nan 8.210 nan 0.000 0.410 281 A N 0.650 123.403 122.820 -0.111 0.000 1.908 281 A HA -0.244 4.076 4.320 0.000 0.000 0.218 281 A C 2.129 179.659 177.584 -0.090 0.000 1.181 281 A CA 1.889 53.877 52.037 -0.082 0.000 0.627 281 A CB -0.559 18.412 19.000 -0.049 0.000 0.818 281 A HN 0.404 nan 8.150 nan 0.000 0.445 282 K N 0.259 120.600 120.400 -0.099 0.000 2.360 282 K HA 0.019 4.339 4.320 0.000 0.000 0.201 282 K C 1.663 178.167 176.600 -0.160 0.000 1.046 282 K CA 0.617 56.837 56.287 -0.111 0.000 0.945 282 K CB -0.750 31.684 32.500 -0.110 0.000 0.750 282 K HN 0.596 nan 8.250 nan 0.000 0.464 283 L N 0.957 122.063 121.223 -0.195 0.000 2.127 283 L HA -0.147 4.193 4.340 0.000 0.000 0.211 283 L C 0.407 177.198 176.870 -0.132 0.000 1.089 283 L CA 1.017 55.733 54.840 -0.207 0.000 0.757 283 L CB -0.613 41.310 42.059 -0.227 0.000 0.899 283 L HN 0.372 nan 8.230 nan 0.000 0.434 284 E N -1.352 118.785 120.200 -0.106 0.000 2.637 284 E HA -0.207 4.143 4.350 0.000 0.000 0.265 284 E C 0.446 177.016 176.600 -0.049 0.000 1.073 284 E CA 0.230 56.590 56.400 -0.067 0.000 0.778 284 E CB -1.576 28.076 29.700 -0.079 0.000 1.362 284 E HN 0.538 nan 8.360 nan 0.000 0.413 285 A N 1.634 124.418 122.820 -0.061 0.000 2.561 285 A HA 0.215 4.536 4.320 0.000 0.000 0.234 285 A C -1.583 175.989 177.584 -0.021 0.000 1.055 285 A CA -0.551 51.459 52.037 -0.044 0.000 0.756 285 A CB -0.026 18.941 19.000 -0.056 0.000 0.986 285 A HN 0.009 nan 8.150 nan 0.000 0.505 286 P HA 0.038 nan 4.420 nan 0.000 0.268 286 P C -0.817 176.485 177.300 0.003 0.000 1.204 286 P CA 0.103 63.198 63.100 -0.008 0.000 0.768 286 P CB 0.504 32.192 31.700 -0.020 0.000 0.842 287 Q N 2.018 121.822 119.800 0.007 0.000 2.678 287 Q HA 0.226 4.567 4.340 0.000 0.000 0.222 287 Q C -0.274 175.738 176.000 0.020 0.000 1.281 287 Q CA -0.326 55.487 55.803 0.017 0.000 0.994 287 Q CB -0.085 28.660 28.738 0.010 0.000 1.452 287 Q HN 0.229 nan 8.270 nan 0.000 0.570 288 V N 1.995 121.928 119.914 0.032 0.000 2.465 288 V HA 0.170 4.291 4.120 0.000 0.000 0.279 288 V C 0.752 176.874 176.094 0.047 0.000 1.045 288 V CA -0.597 61.721 62.300 0.030 0.000 0.938 288 V CB 1.403 33.240 31.823 0.023 0.000 0.986 288 V HN 0.702 nan 8.190 nan 0.000 0.467 289 S N 4.480 120.203 115.700 0.038 0.000 2.566 289 S HA 0.426 4.896 4.470 0.000 0.000 0.280 289 S C 0.478 175.116 174.600 0.064 0.000 1.343 289 S CA -0.116 58.112 58.200 0.047 0.000 1.036 289 S CB 0.609 63.833 63.200 0.039 0.000 0.866 289 S HN 1.392 nan 8.310 nan 0.000 0.526 290 A N 2.291 125.158 122.820 0.080 0.000 2.507 290 A HA 0.398 4.718 4.320 0.000 0.000 0.235 290 A C 0.802 178.434 177.584 0.081 0.000 1.070 290 A CA -0.164 51.933 52.037 0.099 0.000 0.768 290 A CB -0.554 18.529 19.000 0.139 0.000 1.011 290 A HN 0.881 nan 8.150 nan 0.000 0.502 291 T N 1.990 116.586 114.554 0.070 0.000 2.814 291 T HA 0.371 4.721 4.350 0.000 0.000 0.297 291 T C 0.516 175.253 174.700 0.062 0.000 0.956 291 T CA 0.519 62.651 62.100 0.054 0.000 1.123 291 T CB 0.397 69.289 68.868 0.039 0.000 0.902 291 T HN 0.734 nan 8.240 nan 0.000 0.528 292 T N 2.287 116.880 114.554 0.064 0.000 2.934 292 T HA 0.300 4.650 4.350 0.000 0.000 0.283 292 T C 1.724 176.462 174.700 0.063 0.000 1.005 292 T CA -0.838 61.303 62.100 0.070 0.000 1.041 292 T CB 0.923 69.831 68.868 0.068 0.000 1.042 292 T HN 0.309 nan 8.240 nan 0.000 0.505 293 V N 2.810 122.762 119.914 0.064 0.000 2.282 293 V HA -0.164 3.956 4.120 0.000 0.000 0.249 293 V C 2.701 178.831 176.094 0.059 0.000 1.057 293 V CA 2.513 64.847 62.300 0.057 0.000 1.032 293 V CB -0.918 30.939 31.823 0.056 0.000 0.645 293 V HN 1.023 nan 8.190 nan 0.000 0.447 294 S N -1.038 114.697 115.700 0.058 0.000 2.527 294 S HA -0.069 4.402 4.470 0.000 0.000 0.222 294 S C 1.668 176.321 174.600 0.087 0.000 0.985 294 S CA 1.036 59.272 58.200 0.059 0.000 0.921 294 S CB -0.204 63.019 63.200 0.038 0.000 0.772 294 S HN 0.688 nan 8.310 nan 0.000 0.529 295 E N 1.708 121.960 120.200 0.087 0.000 2.112 295 E HA -0.058 4.292 4.350 0.000 0.000 0.190 295 E C 2.075 178.732 176.600 0.095 0.000 0.979 295 E CA 1.001 57.467 56.400 0.110 0.000 0.814 295 E CB -0.050 29.698 29.700 0.080 0.000 0.762 295 E HN 0.778 nan 8.360 nan 0.000 0.460 296 K N 1.019 121.462 120.400 0.073 0.000 2.097 296 K HA -0.152 4.169 4.320 0.000 0.000 0.205 296 K C 1.672 178.315 176.600 0.072 0.000 1.050 296 K CA 1.172 57.495 56.287 0.060 0.000 0.938 296 K CB 0.110 32.642 32.500 0.053 0.000 0.718 296 K HN -0.072 nan 8.250 nan 0.000 0.442 297 E N 0.832 121.083 120.200 0.085 0.000 2.031 297 E HA -0.242 4.108 4.350 0.000 0.000 0.193 297 E C 2.052 178.732 176.600 0.134 0.000 0.994 297 E CA 1.388 57.842 56.400 0.091 0.000 0.800 297 E CB -0.641 29.105 29.700 0.077 0.000 0.752 297 E HN 0.604 nan 8.360 nan 0.000 0.447 298 H N 0.376 119.462 119.070 0.027 0.000 2.321 298 H HA -0.158 4.399 4.556 0.000 0.000 0.295 298 H C 1.931 177.276 175.328 0.028 0.000 1.102 298 H CA 1.467 57.530 56.048 0.025 0.000 1.266 298 H CB 0.171 29.945 29.762 0.020 0.000 1.363 298 H HN 0.171 nan 8.280 nan 0.000 0.492 299 A N 0.027 122.835 122.820 -0.020 0.000 1.969 299 A HA -0.163 4.157 4.320 0.000 0.000 0.218 299 A C 2.566 180.147 177.584 -0.005 0.000 1.169 299 A CA 1.953 53.933 52.037 -0.095 0.000 0.635 299 A CB -0.910 18.051 19.000 -0.064 0.000 0.810 299 A HN 0.715 nan 8.150 nan 0.000 0.445 300 T N -2.824 111.757 114.554 0.045 0.000 2.985 300 T HA -0.056 4.295 4.350 0.000 0.000 0.266 300 T C 1.882 176.621 174.700 0.065 0.000 1.076 300 T CA 0.740 62.878 62.100 0.064 0.000 1.135 300 T CB -0.281 68.629 68.868 0.068 0.000 0.890 300 T HN 0.353 nan 8.240 nan 0.000 0.480 301 R N 1.257 121.804 120.500 0.078 0.000 2.105 301 R HA 0.087 4.427 4.340 0.000 0.000 0.239 301 R C 2.437 178.777 176.300 0.067 0.000 1.135 301 R CA 1.035 57.188 56.100 0.088 0.000 0.967 301 R CB -1.179 29.209 30.300 0.148 0.000 0.861 301 R HN 0.468 nan 8.270 nan 0.000 0.442 302 L N 0.246 121.489 121.223 0.034 0.000 2.044 302 L HA -0.097 4.243 4.340 0.000 0.000 0.205 302 L C 2.584 179.479 176.870 0.042 0.000 1.075 302 L CA 0.893 55.742 54.840 0.015 0.000 0.747 302 L CB -0.619 41.408 42.059 -0.054 0.000 0.903 302 L HN 0.090 nan 8.230 nan 0.000 0.435 303 L N -0.001 121.258 121.223 0.060 0.000 2.051 303 L HA -0.278 4.063 4.340 0.000 0.000 0.214 303 L C 2.596 179.510 176.870 0.073 0.000 1.076 303 L CA 1.574 56.473 54.840 0.097 0.000 0.758 303 L CB -0.407 41.727 42.059 0.125 0.000 0.890 303 L HN 0.339 nan 8.230 nan 0.000 0.433 304 E N -0.700 119.535 120.200 0.059 0.000 2.047 304 E HA -0.245 4.105 4.350 0.000 0.000 0.191 304 E C 2.234 178.856 176.600 0.037 0.000 0.987 304 E CA 0.971 57.399 56.400 0.046 0.000 0.799 304 E CB -0.068 29.658 29.700 0.044 0.000 0.752 304 E HN 0.498 nan 8.360 nan 0.000 0.449 305 Q N -0.143 119.680 119.800 0.039 0.000 2.181 305 Q HA -0.152 4.189 4.340 0.000 0.000 0.205 305 Q C 1.987 178.001 176.000 0.022 0.000 0.980 305 Q CA 1.346 57.169 55.803 0.032 0.000 0.862 305 Q CB -0.076 28.684 28.738 0.038 0.000 0.905 305 Q HN 0.230 nan 8.270 nan 0.000 0.429 306 A N -0.897 121.938 122.820 0.025 0.000 2.178 306 A HA 0.290 4.611 4.320 0.000 0.000 0.211 306 A C 1.550 179.134 177.584 0.001 0.000 1.157 306 A CA 1.020 53.062 52.037 0.009 0.000 0.780 306 A CB 0.193 19.199 19.000 0.010 0.000 0.828 306 A HN 0.470 nan 8.150 nan 0.000 0.476 307 G N -1.476 107.333 108.800 0.014 0.000 2.253 307 G HA2 -0.197 3.763 3.960 0.000 0.000 0.209 307 G HA3 -0.197 3.763 3.960 0.000 0.000 0.209 307 G C 0.240 175.151 174.900 0.019 0.000 0.997 307 G CA -0.023 45.082 45.100 0.007 0.000 0.640 307 G HN 0.413 nan 8.290 nan 0.000 0.496 308 M N 1.413 121.040 119.600 0.044 0.000 2.319 308 M HA 0.648 5.128 4.480 0.000 0.000 0.343 308 M C 0.251 176.587 176.300 0.061 0.000 1.364 308 M CA 0.318 55.656 55.300 0.063 0.000 1.292 308 M CB 0.647 33.322 32.600 0.126 0.000 1.432 308 M HN 0.290 nan 8.290 nan 0.000 0.448 309 K N 0.000 120.422 120.400 0.037 0.000 2.780 309 K HA 0.000 4.320 4.320 0.000 0.000 0.191 309 K CA 0.000 56.306 56.287 0.033 0.000 0.838 309 K CB 0.000 32.529 32.500 0.048 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543