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 1xf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLNLNDPQA VERYEEFMRQ SPYGQVTQDL GWAKVKNNWE PVDVYLEDDQ DATA SEQUENCE GAIIAAMSML LGDTPTDKKF AYASKGPVMD VTDVDLLDRL VDEAVKALDG DATA SEQUENCE RAYVLRFDPE VAYSDEFNTT LQDHGYVTRN RNVADAGMHA TIQPRLNMVL DATA SEQUENCE DLTKFPDAKT TLDLYPSKTK SKIKRPFRDG VEVHSGNSAT ELDEFFKTYT DATA SEQUENCE TMAERHGITH RPIEYFQRMQ AAFDADTMRI FVAEREGKLL STGIALKYGR DATA SEQUENCE KIWFMYAGSM DGNTYYAPYA VQSEMIQWAL DTNTDLYDLG GIESESTDDS DATA SEQUENCE LYVFKHVFVK DAPREYIGEI DKVLDPEVYA ELVKD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.988 177.300 -0.521 0.000 1.155 1 P CA 0.000 62.791 63.100 -0.516 0.000 0.800 1 P CB 0.000 31.396 31.700 -0.506 0.000 0.726 2 V N 1.398 121.167 119.914 -0.241 0.000 2.439 2 V HA 0.574 4.887 4.120 0.321 0.000 0.282 2 V C -0.442 175.652 176.094 -0.001 0.000 1.039 2 V CA -0.755 61.479 62.300 -0.109 0.000 0.913 2 V CB 1.164 32.950 31.823 -0.061 0.000 0.983 2 V HN 0.613 nan 8.190 nan 0.000 0.460 3 L N 6.489 127.749 121.223 0.062 0.000 2.360 3 L HA 0.408 4.940 4.340 0.321 0.000 0.276 3 L C 0.129 176.998 176.870 -0.001 0.000 1.121 3 L CA 0.473 55.361 54.840 0.081 0.000 0.845 3 L CB 0.688 42.676 42.059 -0.119 0.000 1.143 3 L HN 0.838 nan 8.230 nan 0.000 0.452 4 N N 4.595 123.308 118.700 0.022 0.000 2.437 4 N HA 0.149 5.082 4.740 0.321 0.000 0.243 4 N C 0.611 176.112 175.510 -0.015 0.000 1.041 4 N CA -0.056 52.995 53.050 0.003 0.000 0.940 4 N CB 0.440 38.937 38.487 0.016 0.000 1.133 4 N HN 0.785 nan 8.380 nan 0.000 0.506 5 L N 2.645 123.850 121.223 -0.029 0.000 2.362 5 L HA -0.030 4.503 4.340 0.321 0.000 0.219 5 L C 1.082 177.943 176.870 -0.016 0.000 1.134 5 L CA 0.775 55.594 54.840 -0.034 0.000 0.807 5 L CB -0.270 41.768 42.059 -0.036 0.000 0.927 5 L HN 0.615 nan 8.230 nan 0.000 0.447 6 N N -0.816 117.879 118.700 -0.008 0.000 2.461 6 N HA -0.074 4.858 4.740 0.321 0.000 0.188 6 N C 0.172 175.683 175.510 0.001 0.000 1.134 6 N CA -0.058 52.990 53.050 -0.003 0.000 0.878 6 N CB 0.226 38.713 38.487 -0.000 0.000 0.972 6 N HN 0.133 nan 8.380 nan 0.000 0.456 7 D N 0.463 120.865 120.400 0.003 0.000 2.454 7 D HA 0.167 5.000 4.640 0.321 0.000 0.225 7 D C -1.895 174.410 176.300 0.009 0.000 1.081 7 D CA -2.497 51.509 54.000 0.009 0.000 0.864 7 D CB 1.486 42.295 40.800 0.016 0.000 1.040 7 D HN -0.077 nan 8.370 nan 0.000 0.517 8 P HA -0.182 nan 4.420 nan 0.000 0.216 8 P C 1.317 178.627 177.300 0.017 0.000 1.153 8 P CA 1.181 64.288 63.100 0.012 0.000 0.858 8 P CB 0.336 32.042 31.700 0.010 0.000 0.789 9 Q N -0.760 119.049 119.800 0.016 0.000 2.084 9 Q HA -0.161 4.371 4.340 0.321 0.000 0.202 9 Q C 2.070 178.080 176.000 0.018 0.000 0.978 9 Q CA 1.772 57.585 55.803 0.017 0.000 0.844 9 Q CB -0.604 28.143 28.738 0.015 0.000 0.898 9 Q HN 0.109 nan 8.270 nan 0.000 0.426 10 A N -0.308 122.523 122.820 0.019 0.000 1.898 10 A HA -0.118 4.394 4.320 0.321 0.000 0.216 10 A C 2.187 179.784 177.584 0.022 0.000 1.181 10 A CA 1.359 53.406 52.037 0.015 0.000 0.620 10 A CB -0.655 18.366 19.000 0.035 0.000 0.819 10 A HN 0.300 nan 8.150 nan 0.000 0.442 11 V N 0.059 119.988 119.914 0.025 0.000 2.343 11 V HA -0.234 4.079 4.120 0.321 0.000 0.247 11 V C 2.637 178.788 176.094 0.095 0.000 1.051 11 V CA 2.431 64.757 62.300 0.044 0.000 1.036 11 V CB -0.639 31.197 31.823 0.021 0.000 0.654 11 V HN 0.684 nan 8.190 nan 0.000 0.451 12 E N 0.357 120.595 120.200 0.062 0.000 2.077 12 E HA -0.188 4.355 4.350 0.321 0.000 0.193 12 E C 2.372 179.013 176.600 0.067 0.000 0.989 12 E CA 1.381 57.818 56.400 0.063 0.000 0.800 12 E CB -0.250 29.473 29.700 0.039 0.000 0.746 12 E HN 0.373 nan 8.360 nan 0.000 0.452 13 R N -0.992 119.535 120.500 0.046 0.000 2.081 13 R HA -0.164 4.368 4.340 0.321 0.000 0.235 13 R C 2.320 178.645 176.300 0.041 0.000 1.131 13 R CA 1.518 57.628 56.100 0.017 0.000 0.960 13 R CB -0.614 29.662 30.300 -0.040 0.000 0.856 13 R HN 0.338 nan 8.270 nan 0.000 0.436 14 Y N 1.927 122.176 120.300 -0.085 0.000 2.145 14 Y HA -0.223 4.507 4.550 0.300 0.000 0.286 14 Y C 2.369 178.324 175.900 0.091 0.000 1.145 14 Y CA 1.583 59.654 58.100 -0.048 0.000 1.148 14 Y CB 0.033 38.460 38.460 -0.056 0.000 0.981 14 Y HN -0.015 nan 8.280 nan 0.000 0.507 15 E N 0.540 120.891 120.200 0.252 0.000 2.077 15 E HA -0.218 4.324 4.350 0.321 0.000 0.193 15 E C 2.015 178.667 176.600 0.086 0.000 0.989 15 E CA 1.726 58.238 56.400 0.187 0.000 0.800 15 E CB -0.255 29.547 29.700 0.170 0.000 0.746 15 E HN 0.686 nan 8.360 nan 0.000 0.452 16 E N -0.294 119.945 120.200 0.064 0.000 2.153 16 E HA -0.163 4.380 4.350 0.321 0.000 0.194 16 E C 1.912 178.512 176.600 -0.000 0.000 0.988 16 E CA 0.605 57.017 56.400 0.021 0.000 0.811 16 E CB -0.245 29.471 29.700 0.027 0.000 0.746 16 E HN 0.184 nan 8.360 nan 0.000 0.466 17 F N 1.327 121.213 119.950 -0.106 0.000 2.146 17 F HA -0.165 4.559 4.527 0.328 0.000 0.298 17 F C 2.093 177.822 175.800 -0.118 0.000 1.096 17 F CA 1.151 59.071 58.000 -0.132 0.000 1.275 17 F CB -0.023 38.853 39.000 -0.207 0.000 1.008 17 F HN -0.099 nan 8.300 nan 0.000 0.480 18 M N 0.624 120.052 119.600 -0.285 0.000 2.067 18 M HA -0.154 4.519 4.480 0.321 0.000 0.260 18 M C 2.304 178.495 176.300 -0.183 0.000 1.069 18 M CA 1.705 56.857 55.300 -0.246 0.000 1.117 18 M CB -1.404 31.216 32.600 0.034 0.000 1.334 18 M HN 0.149 nan 8.290 nan 0.000 0.407 19 R N -0.117 120.291 120.500 -0.154 0.000 2.096 19 R HA -0.154 4.379 4.340 0.321 0.000 0.235 19 R C 2.034 178.132 176.300 -0.336 0.000 1.127 19 R CA 1.212 57.108 56.100 -0.340 0.000 0.968 19 R CB -0.276 29.892 30.300 -0.219 0.000 0.861 19 R HN 0.584 nan 8.270 nan 0.000 0.440 20 Q N -0.086 119.550 119.800 -0.274 0.000 2.392 20 Q HA 0.095 4.627 4.340 0.321 0.000 0.203 20 Q C 0.273 176.101 176.000 -0.288 0.000 0.917 20 Q CA -0.090 55.568 55.803 -0.242 0.000 0.939 20 Q CB 0.810 29.451 28.738 -0.162 0.000 1.063 20 Q HN 0.024 nan 8.270 nan 0.000 0.516 21 S N 1.732 117.186 115.700 -0.410 0.000 2.548 21 S HA 0.124 4.786 4.470 0.321 0.000 0.277 21 S C -1.625 172.790 174.600 -0.308 0.000 1.315 21 S CA -1.587 56.369 58.200 -0.407 0.000 1.050 21 S CB 0.758 63.573 63.200 -0.642 0.000 0.918 21 S HN 0.047 nan 8.310 nan 0.000 0.497 22 P HA -0.027 nan 4.420 nan 0.000 0.234 22 P C -0.016 176.992 177.300 -0.487 0.000 1.167 22 P CA 0.936 63.776 63.100 -0.434 0.000 0.763 22 P CB -0.164 31.216 31.700 -0.532 0.000 0.835 23 Y N -0.295 119.912 120.300 -0.156 0.000 2.485 23 Y HA 0.351 5.090 4.550 0.315 0.000 0.260 23 Y C 1.868 177.688 175.900 -0.133 0.000 1.173 23 Y CA -0.599 57.418 58.100 -0.138 0.000 1.252 23 Y CB -0.198 38.191 38.460 -0.119 0.000 1.123 23 Y HN -0.093 nan 8.280 nan 0.000 0.524 24 G N 1.006 109.790 108.800 -0.026 0.000 2.484 24 G HA2 0.256 4.408 3.960 0.321 0.000 0.235 24 G HA3 0.256 4.408 3.960 0.321 0.000 0.235 24 G C -0.294 174.679 174.900 0.120 0.000 1.282 24 G CA -0.122 45.022 45.100 0.074 0.000 0.857 24 G HN 0.061 nan 8.290 nan 0.000 0.571 25 Q N 0.800 120.607 119.800 0.011 0.000 2.331 25 Q HA 0.204 4.737 4.340 0.321 0.000 0.272 25 Q C 0.859 176.439 176.000 -0.700 0.000 1.062 25 Q CA -0.885 54.780 55.803 -0.230 0.000 0.806 25 Q CB 1.854 30.438 28.738 -0.257 0.000 1.312 25 Q HN 0.342 nan 8.270 nan 0.000 0.431 26 V N 2.864 122.288 119.914 -0.817 0.000 2.407 26 V HA -0.203 4.109 4.120 0.321 0.000 0.248 26 V C 1.770 177.426 176.094 -0.730 0.000 1.055 26 V CA 2.888 64.544 62.300 -1.072 0.000 1.049 26 V CB -0.200 31.257 31.823 -0.609 0.000 0.662 26 V HN 0.986 nan 8.190 nan 0.000 0.455 27 T N -2.940 111.142 114.554 -0.786 0.000 3.163 27 T HA -0.054 4.489 4.350 0.321 0.000 0.260 27 T C 1.464 175.832 174.700 -0.553 0.000 1.156 27 T CA 0.729 62.127 62.100 -1.171 0.000 1.072 27 T CB -0.040 68.176 68.868 -1.087 0.000 0.937 27 T HN 0.484 nan 8.240 nan 0.000 0.528 28 Q N 0.523 120.118 119.800 -0.342 0.000 2.246 28 Q HA 0.218 4.751 4.340 0.321 0.000 0.222 28 Q C 0.386 176.403 176.000 0.028 0.000 0.851 28 Q CA -0.018 55.714 55.803 -0.119 0.000 0.945 28 Q CB 0.294 28.964 28.738 -0.114 0.000 1.122 28 Q HN 0.672 nan 8.270 nan 0.000 0.508 29 D N 0.361 120.739 120.400 -0.036 0.000 2.357 29 D HA 0.015 4.848 4.640 0.321 0.000 0.242 29 D C 1.143 177.607 176.300 0.273 0.000 1.153 29 D CA -0.082 54.017 54.000 0.164 0.000 0.918 29 D CB 1.139 42.044 40.800 0.176 0.000 1.181 29 D HN 0.048 nan 8.370 nan 0.000 0.435 30 L N 2.305 123.696 121.223 0.280 0.000 2.362 30 L HA -0.032 4.500 4.340 0.321 0.000 0.219 30 L C 2.375 179.319 176.870 0.123 0.000 1.134 30 L CA 0.805 55.762 54.840 0.194 0.000 0.807 30 L CB -0.324 41.824 42.059 0.149 0.000 0.927 30 L HN 0.555 nan 8.230 nan 0.000 0.447 31 G N -0.927 107.943 108.800 0.117 0.000 2.443 31 G HA2 -0.261 3.891 3.960 0.321 0.000 0.219 31 G HA3 -0.261 3.891 3.960 0.321 0.000 0.219 31 G C 1.411 176.350 174.900 0.066 0.000 1.131 31 G CA -0.135 44.879 45.100 -0.144 0.000 0.775 31 G HN 0.480 nan 8.290 nan 0.000 0.547 32 W N 1.317 122.680 121.300 0.106 0.000 2.363 32 W HA -0.086 4.754 4.660 0.300 0.000 0.296 32 W C 2.515 179.034 176.519 -0.000 0.000 1.212 32 W CA 1.093 58.493 57.345 0.092 0.000 1.260 32 W CB 0.051 29.551 29.460 0.066 0.000 1.131 32 W HN 0.321 nan 8.180 nan 0.000 0.530 33 A N 0.653 123.511 122.820 0.064 0.000 1.972 33 A HA -0.220 4.293 4.320 0.321 0.000 0.219 33 A C 1.870 179.392 177.584 -0.103 0.000 1.169 33 A CA 1.780 53.804 52.037 -0.021 0.000 0.635 33 A CB -0.597 18.427 19.000 0.039 0.000 0.810 33 A HN 0.331 nan 8.150 nan 0.000 0.446 34 K N -0.530 119.790 120.400 -0.134 0.000 2.217 34 K HA 0.012 4.525 4.320 0.321 0.000 0.202 34 K C 1.749 178.194 176.600 -0.257 0.000 1.051 34 K CA 1.122 57.309 56.287 -0.167 0.000 0.952 34 K CB -0.173 32.217 32.500 -0.183 0.000 0.736 34 K HN 0.320 nan 8.250 nan 0.000 0.453 35 V N 1.629 121.298 119.914 -0.409 0.000 2.283 35 V HA -0.134 4.179 4.120 0.321 0.000 0.243 35 V C 1.022 176.793 176.094 -0.539 0.000 1.039 35 V CA 1.349 63.255 62.300 -0.656 0.000 1.016 35 V CB -0.140 31.025 31.823 -1.096 0.000 0.650 35 V HN 0.166 nan 8.190 nan 0.000 0.449 36 K N 2.905 123.001 120.400 -0.506 0.000 3.006 36 K HA 0.108 4.620 4.320 0.321 0.000 0.262 36 K C 0.941 177.558 176.600 0.027 0.000 1.289 36 K CA -0.103 56.063 56.287 -0.202 0.000 1.245 36 K CB -0.741 31.529 32.500 -0.382 0.000 1.614 36 K HN 0.608 nan 8.250 nan 0.000 0.322 37 N N 1.037 119.733 118.700 -0.006 0.000 2.585 37 N HA -0.171 4.761 4.740 0.321 0.000 0.188 37 N C 0.524 176.099 175.510 0.108 0.000 1.102 37 N CA 0.755 53.825 53.050 0.033 0.000 0.920 37 N CB -0.118 38.361 38.487 -0.014 0.000 0.963 37 N HN 0.271 nan 8.380 nan 0.000 0.447 38 N N -1.302 117.519 118.700 0.203 0.000 2.336 38 N HA -0.038 4.895 4.740 0.321 0.000 0.189 38 N C -0.564 175.033 175.510 0.145 0.000 1.113 38 N CA -0.124 53.020 53.050 0.156 0.000 0.858 38 N CB -0.258 38.305 38.487 0.126 0.000 0.970 38 N HN 0.159 nan 8.380 nan 0.000 0.471 39 W N 1.443 122.768 121.300 0.042 0.000 2.578 39 W HA 0.464 5.321 4.660 0.329 0.000 0.353 39 W C 0.416 176.967 176.519 0.053 0.000 1.088 39 W CA -0.866 56.522 57.345 0.071 0.000 1.235 39 W CB 0.838 30.361 29.460 0.105 0.000 1.362 39 W HN -0.145 nan 8.180 nan 0.000 0.592 40 E N 3.838 124.212 120.200 0.290 0.000 2.146 40 E HA 0.271 4.814 4.350 0.321 0.000 0.282 40 E C -2.201 174.506 176.600 0.179 0.000 0.989 40 E CA -2.098 54.407 56.400 0.177 0.000 0.799 40 E CB 1.274 31.046 29.700 0.119 0.000 1.088 40 E HN -0.047 nan 8.360 nan 0.000 0.397 41 P HA 0.160 nan 4.420 nan 0.000 0.292 41 P C -0.995 176.340 177.300 0.058 0.000 1.287 41 P CA -0.438 62.718 63.100 0.094 0.000 0.800 41 P CB 1.379 33.118 31.700 0.064 0.000 0.945 42 V N 3.965 123.910 119.914 0.052 0.000 2.567 42 V HA 0.318 4.631 4.120 0.321 0.000 0.298 42 V C -0.639 175.464 176.094 0.015 0.000 1.047 42 V CA -0.429 61.886 62.300 0.026 0.000 0.880 42 V CB 2.015 33.860 31.823 0.037 0.000 1.009 42 V HN 0.530 nan 8.190 nan 0.000 0.429 43 D N 3.611 123.996 120.400 -0.024 0.000 2.498 43 D HA 0.704 5.536 4.640 0.321 0.000 0.247 43 D C -0.506 175.806 176.300 0.020 0.000 1.070 43 D CA -0.207 53.777 54.000 -0.025 0.000 0.842 43 D CB 3.104 43.762 40.800 -0.237 0.000 1.361 43 D HN 0.515 nan 8.370 nan 0.000 0.484 44 V N -0.849 119.141 119.914 0.128 0.000 3.102 44 V HA 0.911 5.223 4.120 0.321 0.000 0.312 44 V C -1.488 174.770 176.094 0.273 0.000 1.135 44 V CA -0.806 61.550 62.300 0.094 0.000 1.022 44 V CB 1.920 33.726 31.823 -0.028 0.000 1.056 44 V HN 0.696 nan 8.190 nan 0.000 0.436 45 Y N 0.095 120.438 120.300 0.072 0.000 2.689 45 Y HA 0.857 5.606 4.550 0.331 0.000 0.333 45 Y C -1.787 174.073 175.900 -0.067 0.000 1.208 45 Y CA -1.582 56.518 58.100 -0.000 0.000 1.055 45 Y CB 1.440 39.916 38.460 0.027 0.000 1.304 45 Y HN 0.729 nan 8.280 nan 0.000 0.455 46 L N 1.562 122.797 121.223 0.019 0.000 2.341 46 L HA 0.659 5.192 4.340 0.321 0.000 0.267 46 L C -0.706 176.180 176.870 0.026 0.000 1.009 46 L CA -0.884 53.927 54.840 -0.048 0.000 0.819 46 L CB 2.429 44.444 42.059 -0.073 0.000 1.323 46 L HN 0.769 nan 8.230 nan 0.000 0.425 47 E N -0.005 120.204 120.200 0.015 0.000 2.299 47 E HA 0.280 4.822 4.350 0.321 0.000 0.265 47 E C -1.418 175.175 176.600 -0.011 0.000 0.911 47 E CA -0.777 55.635 56.400 0.019 0.000 0.789 47 E CB 2.163 31.904 29.700 0.068 0.000 1.246 47 E HN 0.606 nan 8.360 nan 0.000 0.427 48 D N -0.168 120.224 120.400 -0.012 0.000 2.507 48 D HA 0.065 4.898 4.640 0.321 0.000 0.280 48 D C 0.333 176.631 176.300 -0.002 0.000 1.219 48 D CA -0.289 53.706 54.000 -0.009 0.000 1.085 48 D CB 0.272 41.068 40.800 -0.007 0.000 1.134 48 D HN 0.181 nan 8.370 nan 0.000 0.583 49 D N -1.269 119.131 120.400 -0.001 0.000 2.263 49 D HA -0.106 4.726 4.640 0.321 0.000 0.208 49 D C 1.534 177.836 176.300 0.003 0.000 0.971 49 D CA 1.017 55.017 54.000 0.001 0.000 0.867 49 D CB 0.048 40.848 40.800 0.001 0.000 0.929 49 D HN 0.266 nan 8.370 nan 0.000 0.492 50 Q N -0.756 119.046 119.800 0.004 0.000 2.424 50 Q HA 0.217 4.749 4.340 0.321 0.000 0.204 50 Q C 1.414 177.419 176.000 0.008 0.000 0.933 50 Q CA 0.701 56.507 55.803 0.006 0.000 0.929 50 Q CB 0.290 29.032 28.738 0.006 0.000 1.037 50 Q HN 0.296 nan 8.270 nan 0.000 0.511 51 G N -0.898 107.909 108.800 0.010 0.000 2.141 51 G HA2 -0.212 3.940 3.960 0.321 0.000 0.242 51 G HA3 -0.212 3.940 3.960 0.321 0.000 0.242 51 G C 0.149 175.057 174.900 0.012 0.000 0.982 51 G CA 0.049 45.161 45.100 0.020 0.000 0.662 51 G HN 0.577 nan 8.290 nan 0.000 0.527 52 A N 0.029 122.848 122.820 -0.002 0.000 2.310 52 A HA 0.770 5.282 4.320 0.321 0.000 0.299 52 A C 0.617 178.164 177.584 -0.061 0.000 1.147 52 A CA -0.505 51.520 52.037 -0.019 0.000 0.818 52 A CB 0.492 19.491 19.000 -0.001 0.000 1.096 52 A HN 0.735 nan 8.150 nan 0.000 0.495 53 I N 2.706 123.191 120.570 -0.142 0.000 2.618 53 I HA 0.039 4.402 4.170 0.321 0.000 0.284 53 I C 1.080 176.921 176.117 -0.461 0.000 1.146 53 I CA 0.443 61.535 61.300 -0.347 0.000 1.425 53 I CB 0.616 38.247 38.000 -0.615 0.000 1.383 53 I HN 0.758 nan 8.210 nan 0.000 0.562 54 I N 2.914 123.230 120.570 -0.422 0.000 4.327 54 I HA 0.622 4.985 4.170 0.321 0.000 0.331 54 I C 0.419 176.390 176.117 -0.243 0.000 1.348 54 I CA -0.136 61.028 61.300 -0.226 0.000 1.152 54 I CB 0.606 38.565 38.000 -0.068 0.000 1.151 54 I HN 0.502 nan 8.210 nan 0.000 0.410 55 A N 1.263 123.787 122.820 -0.494 0.000 2.577 55 A HA 0.885 5.397 4.320 0.321 0.000 0.297 55 A C -1.237 176.212 177.584 -0.224 0.000 1.060 55 A CA 0.045 51.955 52.037 -0.212 0.000 0.697 55 A CB 1.251 20.195 19.000 -0.094 0.000 1.281 55 A HN 0.520 nan 8.150 nan 0.000 0.402 56 A N 1.504 124.331 122.820 0.012 0.000 2.587 56 A HA 0.928 5.440 4.320 0.321 0.000 0.293 56 A C -0.914 176.725 177.584 0.091 0.000 1.087 56 A CA -0.199 51.881 52.037 0.072 0.000 0.692 56 A CB 1.610 20.579 19.000 -0.051 0.000 1.291 56 A HN 1.881 nan 8.150 nan 0.000 0.407 57 M N 1.648 121.342 119.600 0.156 0.000 2.206 57 M HA 0.419 5.092 4.480 0.321 0.000 0.272 57 M C -1.529 174.870 176.300 0.166 0.000 1.012 57 M CA -0.084 55.261 55.300 0.075 0.000 0.986 57 M CB 1.776 34.341 32.600 -0.059 0.000 1.740 57 M HN 0.570 nan 8.290 nan 0.000 0.472 58 S N 6.234 122.026 115.700 0.152 0.000 2.422 58 S HA 0.611 5.274 4.470 0.321 0.000 0.298 58 S C -0.466 174.168 174.600 0.057 0.000 1.118 58 S CA -0.566 57.725 58.200 0.152 0.000 1.083 58 S CB 0.740 64.061 63.200 0.200 0.000 0.971 58 S HN 0.718 nan 8.310 nan 0.000 0.478 59 M N 3.416 123.049 119.600 0.054 0.000 2.537 59 M HA 0.568 5.241 4.480 0.321 0.000 0.324 59 M C -0.961 175.396 176.300 0.095 0.000 1.187 59 M CA -0.533 54.793 55.300 0.043 0.000 0.993 59 M CB 1.212 33.834 32.600 0.037 0.000 1.666 59 M HN 0.344 nan 8.290 nan 0.000 0.461 60 L N 2.874 124.180 121.223 0.137 0.000 2.409 60 L HA 0.500 5.033 4.340 0.321 0.000 0.272 60 L C -1.520 175.635 176.870 0.475 0.000 0.980 60 L CA -0.878 54.126 54.840 0.274 0.000 0.826 60 L CB 1.878 44.032 42.059 0.160 0.000 1.268 60 L HN 0.464 nan 8.230 nan 0.000 0.407 61 L N 2.878 124.378 121.223 0.462 0.000 2.275 61 L HA 0.712 5.244 4.340 0.321 0.000 0.288 61 L C 0.598 177.652 176.870 0.307 0.000 1.046 61 L CA 0.082 55.145 54.840 0.373 0.000 0.805 61 L CB 1.458 43.632 42.059 0.191 0.000 1.193 61 L HN 0.580 nan 8.230 nan 0.000 0.426 62 G N 1.553 110.433 108.800 0.134 0.000 2.454 62 G HA2 0.511 4.664 3.960 0.321 0.000 0.329 62 G HA3 0.511 4.664 3.960 0.321 0.000 0.329 62 G C -0.902 173.907 174.900 -0.151 0.000 1.177 62 G CA -0.533 44.255 45.100 -0.519 0.000 0.951 62 G HN 0.456 nan 8.290 nan 0.000 0.485 63 D N -0.179 120.082 120.400 -0.232 0.000 2.344 63 D HA 0.497 5.330 4.640 0.321 0.000 0.244 63 D C 0.759 177.034 176.300 -0.042 0.000 1.134 63 D CA 0.413 54.363 54.000 -0.084 0.000 0.930 63 D CB 1.750 42.489 40.800 -0.103 0.000 1.175 63 D HN 0.540 nan 8.370 nan 0.000 0.437 64 T N -3.040 111.515 114.554 0.002 0.000 2.804 64 T HA 0.460 5.003 4.350 0.321 0.000 0.290 64 T C -2.336 172.343 174.700 -0.035 0.000 1.099 64 T CA -1.292 60.801 62.100 -0.011 0.000 1.011 64 T CB 1.314 70.197 68.868 0.025 0.000 1.291 64 T HN -0.080 nan 8.240 nan 0.000 0.523 65 P HA 0.162 nan 4.420 nan 0.000 0.242 65 P C 0.513 177.785 177.300 -0.048 0.000 1.197 65 P CA 0.497 63.565 63.100 -0.053 0.000 0.765 65 P CB -0.129 31.533 31.700 -0.063 0.000 0.936 66 T N -3.679 110.847 114.554 -0.048 0.000 2.905 66 T HA 0.244 4.787 4.350 0.321 0.000 0.283 66 T C 0.648 175.347 174.700 -0.003 0.000 1.031 66 T CA -0.620 61.458 62.100 -0.037 0.000 1.002 66 T CB 1.062 69.887 68.868 -0.071 0.000 1.200 66 T HN -0.170 nan 8.240 nan 0.000 0.560 67 D N -0.768 119.637 120.400 0.009 0.000 2.363 67 D HA 0.084 4.917 4.640 0.321 0.000 0.226 67 D C 0.243 176.579 176.300 0.060 0.000 1.020 67 D CA 0.248 54.265 54.000 0.028 0.000 0.892 67 D CB -0.021 40.794 40.800 0.024 0.000 0.900 67 D HN 0.194 nan 8.370 nan 0.000 0.531 68 K N 0.702 121.153 120.400 0.085 0.000 2.118 68 K HA 0.349 4.861 4.320 0.321 0.000 0.254 68 K C 0.420 177.162 176.600 0.236 0.000 0.961 68 K CA -0.670 55.720 56.287 0.171 0.000 0.876 68 K CB 1.836 34.480 32.500 0.241 0.000 1.077 68 K HN -0.076 nan 8.250 nan 0.000 0.440 69 K N 1.123 121.676 120.400 0.254 0.000 2.098 69 K HA 0.317 4.829 4.320 0.321 0.000 0.258 69 K C -0.336 176.491 176.600 0.378 0.000 0.973 69 K CA -0.673 55.768 56.287 0.257 0.000 0.898 69 K CB 0.746 33.343 32.500 0.161 0.000 1.057 69 K HN 0.415 nan 8.250 nan 0.000 0.447 70 F N 1.459 121.534 119.950 0.208 0.000 2.361 70 F HA 0.381 5.102 4.527 0.323 0.000 0.364 70 F C -0.539 175.396 175.800 0.225 0.000 1.120 70 F CA -0.984 57.120 58.000 0.172 0.000 1.102 70 F CB 0.706 39.867 39.000 0.269 0.000 1.183 70 F HN 0.488 nan 8.300 nan 0.000 0.476 71 A N 6.605 129.230 122.820 -0.323 0.000 2.260 71 A HA 0.499 5.012 4.320 0.321 0.000 0.308 71 A C -1.978 175.366 177.584 -0.400 0.000 1.254 71 A CA -0.364 51.547 52.037 -0.210 0.000 0.874 71 A CB -0.064 18.890 19.000 -0.076 0.000 1.153 71 A HN 0.766 nan 8.150 nan 0.000 0.527 72 Y N 2.221 122.303 120.300 -0.363 0.000 2.373 72 Y HA 0.546 5.292 4.550 0.327 0.000 0.336 72 Y C -0.211 175.653 175.900 -0.060 0.000 0.979 72 Y CA -1.154 56.775 58.100 -0.285 0.000 1.080 72 Y CB 1.825 40.126 38.460 -0.265 0.000 1.190 72 Y HN 0.772 nan 8.280 nan 0.000 0.446 73 A N 4.659 127.256 122.820 -0.371 0.000 2.654 73 A HA 0.416 4.929 4.320 0.321 0.000 0.345 73 A C -0.203 177.012 177.584 -0.614 0.000 1.368 73 A CA -0.470 51.361 52.037 -0.343 0.000 0.895 73 A CB -0.207 18.717 19.000 -0.126 0.000 1.143 73 A HN 0.673 nan 8.150 nan 0.000 0.490 74 S N 2.003 117.164 115.700 -0.900 0.000 2.629 74 S HA 0.111 4.773 4.470 0.321 0.000 0.302 74 S C 0.829 175.202 174.600 -0.378 0.000 1.244 74 S CA 0.514 58.261 58.200 -0.755 0.000 1.098 74 S CB -0.550 62.414 63.200 -0.394 0.000 0.858 74 S HN 0.701 nan 8.310 nan 0.000 0.502 75 K N 1.575 121.819 120.400 -0.259 0.000 3.020 75 K HA -0.191 4.322 4.320 0.321 0.000 0.266 75 K C 0.549 177.042 176.600 -0.179 0.000 1.067 75 K CA 0.729 56.892 56.287 -0.207 0.000 0.780 75 K CB -2.003 30.332 32.500 -0.274 0.000 1.220 75 K HN 0.727 nan 8.250 nan 0.000 0.483 76 G N 0.665 109.380 108.800 -0.143 0.000 2.705 76 G HA2 0.620 4.772 3.960 0.321 0.000 0.299 76 G HA3 0.620 4.772 3.960 0.321 0.000 0.299 76 G C -2.659 172.195 174.900 -0.076 0.000 1.315 76 G CA -1.099 43.930 45.100 -0.117 0.000 1.045 76 G HN -0.088 nan 8.290 nan 0.000 0.517 77 P HA 0.302 nan 4.420 nan 0.000 0.282 77 P C -0.579 176.656 177.300 -0.108 0.000 1.287 77 P CA -0.421 62.574 63.100 -0.176 0.000 0.792 77 P CB 1.470 33.008 31.700 -0.270 0.000 1.163 78 V N 1.978 121.875 119.914 -0.029 0.000 2.304 78 V HA 0.366 4.678 4.120 0.321 0.000 0.262 78 V C 0.585 176.719 176.094 0.067 0.000 1.061 78 V CA 0.409 62.728 62.300 0.032 0.000 0.872 78 V CB -1.079 30.789 31.823 0.076 0.000 1.077 78 V HN 0.676 nan 8.190 nan 0.000 0.480 79 M N 1.547 121.039 119.600 -0.181 0.000 3.444 79 M HA 0.469 5.142 4.480 0.321 0.000 0.311 79 M C -1.771 173.890 176.300 -1.066 0.000 1.139 79 M CA -0.834 54.236 55.300 -0.384 0.000 0.881 79 M CB 1.456 33.947 32.600 -0.180 0.000 1.791 79 M HN 0.217 nan 8.290 nan 0.000 0.548 80 D N 2.138 121.971 120.400 -0.946 0.000 2.422 80 D HA 0.365 5.198 4.640 0.321 0.000 0.227 80 D C 1.168 177.224 176.300 -0.407 0.000 1.190 80 D CA -0.193 53.320 54.000 -0.812 0.000 0.905 80 D CB 1.322 41.898 40.800 -0.373 0.000 1.034 80 D HN 0.650 nan 8.370 nan 0.000 0.507 81 V N 2.051 121.762 119.914 -0.338 0.000 3.026 81 V HA -0.163 4.150 4.120 0.321 0.000 0.265 81 V C 1.891 177.934 176.094 -0.085 0.000 1.121 81 V CA 1.896 64.115 62.300 -0.136 0.000 1.142 81 V CB -1.599 30.229 31.823 0.007 0.000 0.730 81 V HN 0.629 nan 8.190 nan 0.000 0.503 82 T N -2.738 111.640 114.554 -0.293 0.000 3.085 82 T HA -0.050 4.492 4.350 0.321 0.000 0.263 82 T C 0.966 175.562 174.700 -0.173 0.000 1.127 82 T CA 0.821 62.669 62.100 -0.420 0.000 1.103 82 T CB -0.474 68.067 68.868 -0.546 0.000 0.921 82 T HN 0.514 nan 8.240 nan 0.000 0.510 83 D N 1.807 122.124 120.400 -0.137 0.000 2.558 83 D HA 0.182 5.015 4.640 0.321 0.000 0.221 83 D C 1.279 177.539 176.300 -0.066 0.000 1.143 83 D CA -0.409 53.539 54.000 -0.087 0.000 1.010 83 D CB 0.264 41.011 40.800 -0.088 0.000 1.068 83 D HN 0.092 nan 8.370 nan 0.000 0.511 84 V N 2.342 122.220 119.914 -0.060 0.000 2.469 84 V HA -0.220 4.093 4.120 0.321 0.000 0.251 84 V C 1.851 177.893 176.094 -0.087 0.000 1.064 84 V CA 1.493 63.725 62.300 -0.114 0.000 1.066 84 V CB -0.254 31.383 31.823 -0.310 0.000 0.667 84 V HN 0.418 nan 8.190 nan 0.000 0.461 85 D N -0.126 120.264 120.400 -0.017 0.000 2.144 85 D HA -0.131 4.701 4.640 0.321 0.000 0.199 85 D C 1.976 178.296 176.300 0.033 0.000 0.984 85 D CA 1.102 55.139 54.000 0.063 0.000 0.834 85 D CB -0.160 40.686 40.800 0.076 0.000 0.955 85 D HN 0.388 nan 8.370 nan 0.000 0.465 86 L N 0.684 121.905 121.223 -0.003 0.000 2.093 86 L HA -0.055 4.477 4.340 0.321 0.000 0.208 86 L C 2.092 178.943 176.870 -0.031 0.000 1.085 86 L CA 1.123 55.951 54.840 -0.021 0.000 0.755 86 L CB -0.695 41.340 42.059 -0.041 0.000 0.904 86 L HN -0.022 nan 8.230 nan 0.000 0.435 87 L N -0.306 120.894 121.223 -0.039 0.000 2.042 87 L HA -0.221 4.311 4.340 0.321 0.000 0.210 87 L C 2.056 178.939 176.870 0.022 0.000 1.076 87 L CA 1.988 56.794 54.840 -0.057 0.000 0.749 87 L CB -0.997 41.024 42.059 -0.063 0.000 0.893 87 L HN 0.303 nan 8.230 nan 0.000 0.432 88 D N -0.339 120.125 120.400 0.107 0.000 2.104 88 D HA -0.207 4.625 4.640 0.321 0.000 0.194 88 D C 2.330 178.674 176.300 0.074 0.000 0.994 88 D CA 1.470 55.570 54.000 0.168 0.000 0.830 88 D CB -0.152 40.758 40.800 0.182 0.000 0.959 88 D HN 0.383 nan 8.370 nan 0.000 0.452 89 R N -0.170 120.349 120.500 0.032 0.000 2.091 89 R HA -0.120 4.413 4.340 0.321 0.000 0.238 89 R C 2.291 178.574 176.300 -0.027 0.000 1.136 89 R CA 0.617 56.716 56.100 -0.001 0.000 0.959 89 R CB -0.419 29.873 30.300 -0.013 0.000 0.856 89 R HN 0.141 nan 8.270 nan 0.000 0.437 90 L N 0.522 121.717 121.223 -0.047 0.000 2.056 90 L HA -0.118 4.414 4.340 0.321 0.000 0.207 90 L C 1.995 178.818 176.870 -0.079 0.000 1.078 90 L CA 1.531 56.323 54.840 -0.080 0.000 0.749 90 L CB -0.212 41.776 42.059 -0.119 0.000 0.901 90 L HN -0.082 nan 8.230 nan 0.000 0.433 91 V N -0.205 119.676 119.914 -0.054 0.000 2.358 91 V HA -0.254 4.059 4.120 0.321 0.000 0.246 91 V C 2.256 178.357 176.094 0.011 0.000 1.047 91 V CA 1.803 64.096 62.300 -0.011 0.000 1.035 91 V CB -0.811 31.096 31.823 0.140 0.000 0.658 91 V HN 0.435 nan 8.190 nan 0.000 0.452 92 D N -0.203 120.204 120.400 0.011 0.000 2.123 92 D HA -0.156 4.677 4.640 0.321 0.000 0.196 92 D C 2.277 178.565 176.300 -0.021 0.000 0.992 92 D CA 1.073 55.072 54.000 -0.002 0.000 0.833 92 D CB -0.152 40.645 40.800 -0.005 0.000 0.954 92 D HN 0.386 nan 8.370 nan 0.000 0.455 93 E N 0.583 120.759 120.200 -0.040 0.000 2.110 93 E HA -0.100 4.443 4.350 0.321 0.000 0.193 93 E C 2.078 178.649 176.600 -0.049 0.000 0.988 93 E CA 0.755 57.118 56.400 -0.061 0.000 0.804 93 E CB -0.229 29.413 29.700 -0.096 0.000 0.745 93 E HN 0.213 nan 8.360 nan 0.000 0.458 94 A N 0.927 123.723 122.820 -0.041 0.000 1.877 94 A HA -0.149 4.364 4.320 0.321 0.000 0.216 94 A C 2.629 180.208 177.584 -0.007 0.000 1.186 94 A CA 1.572 53.593 52.037 -0.026 0.000 0.620 94 A CB -0.794 18.185 19.000 -0.035 0.000 0.822 94 A HN 0.140 nan 8.150 nan 0.000 0.443 95 V N 0.518 120.433 119.914 0.002 0.000 2.332 95 V HA -0.299 4.013 4.120 0.321 0.000 0.248 95 V C 2.583 178.679 176.094 0.003 0.000 1.055 95 V CA 2.454 64.760 62.300 0.011 0.000 1.038 95 V CB -0.663 31.169 31.823 0.015 0.000 0.651 95 V HN 0.694 nan 8.190 nan 0.000 0.450 96 K N 0.302 120.697 120.400 -0.009 0.000 2.032 96 K HA -0.200 4.312 4.320 0.321 0.000 0.209 96 K C 2.170 178.764 176.600 -0.010 0.000 1.048 96 K CA 1.738 58.017 56.287 -0.012 0.000 0.927 96 K CB -0.342 32.143 32.500 -0.025 0.000 0.712 96 K HN 0.427 nan 8.250 nan 0.000 0.441 97 A N 1.274 124.085 122.820 -0.016 0.000 2.019 97 A HA -0.090 4.423 4.320 0.321 0.000 0.219 97 A C 2.064 179.651 177.584 0.005 0.000 1.164 97 A CA 1.095 53.126 52.037 -0.011 0.000 0.644 97 A CB -0.466 18.523 19.000 -0.019 0.000 0.805 97 A HN 0.348 nan 8.150 nan 0.000 0.449 98 L N -1.230 120.000 121.223 0.012 0.000 2.275 98 L HA -0.109 4.424 4.340 0.321 0.000 0.215 98 L C 0.961 177.848 176.870 0.027 0.000 1.119 98 L CA 0.883 55.738 54.840 0.025 0.000 0.790 98 L CB -0.558 41.518 42.059 0.028 0.000 0.919 98 L HN 0.482 nan 8.230 nan 0.000 0.443 99 D N 0.500 120.911 120.400 0.019 0.000 2.737 99 D HA -0.213 4.620 4.640 0.321 0.000 0.233 99 D C 1.090 177.406 176.300 0.028 0.000 1.155 99 D CA 0.909 54.920 54.000 0.019 0.000 0.667 99 D CB -0.964 39.846 40.800 0.016 0.000 1.060 99 D HN 0.571 nan 8.370 nan 0.000 0.427 100 G N -0.574 108.246 108.800 0.034 0.000 2.153 100 G HA2 -0.427 3.726 3.960 0.321 0.000 0.252 100 G HA3 -0.427 3.726 3.960 0.321 0.000 0.252 100 G C 1.105 176.042 174.900 0.061 0.000 0.994 100 G CA 0.644 45.772 45.100 0.046 0.000 0.698 100 G HN 0.575 nan 8.290 nan 0.000 0.521 101 R N -0.111 120.426 120.500 0.062 0.000 2.246 101 R HA 0.471 5.003 4.340 0.321 0.000 0.199 101 R C 1.462 177.829 176.300 0.111 0.000 0.984 101 R CA 0.943 57.089 56.100 0.077 0.000 1.015 101 R CB 0.256 30.595 30.300 0.065 0.000 0.930 101 R HN 0.584 nan 8.270 nan 0.000 0.475 102 A N 0.091 122.977 122.820 0.109 0.000 2.337 102 A HA 0.287 4.800 4.320 0.321 0.000 0.331 102 A C 0.097 177.784 177.584 0.172 0.000 1.137 102 A CA -0.730 51.390 52.037 0.138 0.000 0.807 102 A CB 0.475 19.511 19.000 0.060 0.000 1.250 102 A HN 0.377 nan 8.150 nan 0.000 0.468 103 Y N 0.915 121.311 120.300 0.161 0.000 2.523 103 Y HA 0.501 5.245 4.550 0.323 0.000 0.279 103 Y C 0.124 176.148 175.900 0.207 0.000 1.139 103 Y CA 0.200 58.404 58.100 0.174 0.000 1.296 103 Y CB -0.105 38.473 38.460 0.196 0.000 1.045 103 Y HN 0.545 nan 8.280 nan 0.000 0.538 104 V N 0.978 120.682 119.914 -0.350 0.000 3.225 104 V HA 0.488 4.801 4.120 0.321 0.000 0.293 104 V C -2.249 173.743 176.094 -0.171 0.000 1.405 104 V CA -1.252 60.902 62.300 -0.243 0.000 1.038 104 V CB 2.184 33.850 31.823 -0.262 0.000 1.123 104 V HN 0.143 nan 8.190 nan 0.000 0.447 105 L N 5.226 126.429 121.223 -0.033 0.000 2.342 105 L HA 0.727 5.260 4.340 0.321 0.000 0.276 105 L C -0.506 176.443 176.870 0.130 0.000 0.997 105 L CA -0.108 54.754 54.840 0.036 0.000 0.838 105 L CB 1.274 43.407 42.059 0.123 0.000 1.224 105 L HN 0.815 nan 8.230 nan 0.000 0.416 106 R N 5.004 125.556 120.500 0.086 0.000 2.460 106 R HA 0.749 5.281 4.340 0.321 0.000 0.303 106 R C -1.795 174.659 176.300 0.256 0.000 0.968 106 R CA -0.524 55.661 56.100 0.141 0.000 0.889 106 R CB 1.034 31.492 30.300 0.265 0.000 1.123 106 R HN 0.601 nan 8.270 nan 0.000 0.455 107 F N 1.405 121.382 119.950 0.045 0.000 2.569 107 F HA 0.404 5.124 4.527 0.322 0.000 0.312 107 F C -1.406 174.386 175.800 -0.014 0.000 1.109 107 F CA -1.639 56.327 58.000 -0.057 0.000 0.919 107 F CB 1.740 40.671 39.000 -0.115 0.000 1.211 107 F HN 0.433 nan 8.300 nan 0.000 0.446 108 D N 1.773 122.226 120.400 0.088 0.000 2.456 108 D HA 0.275 5.108 4.640 0.321 0.000 0.287 108 D C -3.148 173.149 176.300 -0.004 0.000 1.186 108 D CA -1.952 52.079 54.000 0.051 0.000 0.916 108 D CB 0.884 41.766 40.800 0.137 0.000 1.029 108 D HN 0.291 nan 8.370 nan 0.000 0.498 109 P HA 0.078 nan 4.420 nan 0.000 0.271 109 P C -0.229 176.911 177.300 -0.266 0.000 1.218 109 P CA -0.166 62.878 63.100 -0.093 0.000 0.780 109 P CB 1.193 32.890 31.700 -0.005 0.000 0.901 110 E N 0.921 120.834 120.200 -0.478 0.000 1.972 110 E HA 0.236 4.778 4.350 0.321 0.000 0.292 110 E C -0.319 175.866 176.600 -0.690 0.000 1.193 110 E CA -0.296 55.444 56.400 -1.101 0.000 1.228 110 E CB 0.228 29.329 29.700 -0.998 0.000 1.167 110 E HN 0.142 nan 8.360 nan 0.000 0.479 111 V N 1.073 120.774 119.914 -0.356 0.000 2.604 111 V HA 0.588 4.901 4.120 0.321 0.000 0.305 111 V C -0.311 175.871 176.094 0.147 0.000 1.043 111 V CA -0.760 61.500 62.300 -0.067 0.000 0.888 111 V CB 1.675 33.490 31.823 -0.013 0.000 0.995 111 V HN 0.531 nan 8.190 nan 0.000 0.429 112 A N 5.386 128.314 122.820 0.180 0.000 2.555 112 A HA 0.282 4.794 4.320 0.321 0.000 0.233 112 A C -0.461 177.270 177.584 0.244 0.000 1.060 112 A CA 0.291 52.478 52.037 0.250 0.000 0.759 112 A CB -0.185 18.902 19.000 0.145 0.000 0.995 112 A HN 1.275 nan 8.150 nan 0.000 0.506 113 Y N 2.292 122.709 120.300 0.195 0.000 2.336 113 Y HA 0.443 5.185 4.550 0.320 0.000 0.331 113 Y C 0.518 176.507 175.900 0.148 0.000 1.211 113 Y CA 0.675 58.879 58.100 0.174 0.000 1.346 113 Y CB 0.766 39.295 38.460 0.115 0.000 1.271 113 Y HN 1.058 nan 8.280 nan 0.000 0.538 114 S N 3.239 118.245 115.700 -1.156 0.000 2.556 114 S HA 0.221 4.883 4.470 0.321 0.000 0.280 114 S C -0.534 173.604 174.600 -0.769 0.000 1.141 114 S CA -0.838 56.962 58.200 -0.667 0.000 0.883 114 S CB 1.171 64.256 63.200 -0.192 0.000 1.103 114 S HN 0.712 nan 8.310 nan 0.000 0.453 115 D N 1.642 121.851 120.400 -0.318 0.000 2.123 115 D HA -0.141 4.692 4.640 0.321 0.000 0.196 115 D C 1.750 178.017 176.300 -0.055 0.000 0.992 115 D CA 1.482 55.434 54.000 -0.080 0.000 0.833 115 D CB -0.093 40.740 40.800 0.057 0.000 0.954 115 D HN 0.768 nan 8.370 nan 0.000 0.455 116 E N 0.638 120.818 120.200 -0.033 0.000 2.058 116 E HA -0.192 4.351 4.350 0.321 0.000 0.194 116 E C 2.105 178.758 176.600 0.088 0.000 0.997 116 E CA 0.781 57.196 56.400 0.025 0.000 0.801 116 E CB -0.580 29.131 29.700 0.019 0.000 0.746 116 E HN 0.400 nan 8.360 nan 0.000 0.450 117 F N 1.020 120.883 119.950 -0.144 0.000 2.146 117 F HA -0.215 4.503 4.527 0.319 0.000 0.298 117 F C 2.343 178.085 175.800 -0.096 0.000 1.096 117 F CA 1.298 59.223 58.000 -0.125 0.000 1.275 117 F CB -0.085 38.817 39.000 -0.164 0.000 1.008 117 F HN 0.123 nan 8.300 nan 0.000 0.480 118 N N -0.093 118.505 118.700 -0.171 0.000 2.104 118 N HA -0.176 4.757 4.740 0.321 0.000 0.190 118 N C 1.571 177.039 175.510 -0.071 0.000 1.024 118 N CA 2.228 55.176 53.050 -0.170 0.000 0.853 118 N CB -0.449 38.034 38.487 -0.006 0.000 1.008 118 N HN 0.167 nan 8.380 nan 0.000 0.424 119 T N -1.143 113.407 114.554 -0.007 0.000 2.737 119 T HA -0.074 4.468 4.350 0.321 0.000 0.265 119 T C 1.741 176.479 174.700 0.063 0.000 1.038 119 T CA 1.667 63.788 62.100 0.035 0.000 1.144 119 T CB -0.697 68.199 68.868 0.046 0.000 0.866 119 T HN 0.290 nan 8.240 nan 0.000 0.434 120 T N 2.522 117.130 114.554 0.090 0.000 2.720 120 T HA -0.001 4.541 4.350 0.321 0.000 0.268 120 T C 1.963 176.774 174.700 0.185 0.000 1.037 120 T CA 0.917 63.120 62.100 0.172 0.000 1.144 120 T CB -0.480 68.511 68.868 0.205 0.000 0.864 120 T HN 0.234 nan 8.240 nan 0.000 0.444 121 L N 0.617 121.844 121.223 0.007 0.000 2.017 121 L HA -0.170 4.362 4.340 0.321 0.000 0.208 121 L C 2.922 179.906 176.870 0.190 0.000 1.073 121 L CA 1.514 56.369 54.840 0.026 0.000 0.745 121 L CB -0.585 41.300 42.059 -0.291 0.000 0.894 121 L HN 0.323 nan 8.230 nan 0.000 0.432 122 Q N -0.346 119.507 119.800 0.089 0.000 2.124 122 Q HA -0.214 4.319 4.340 0.321 0.000 0.202 122 Q C 1.755 177.806 176.000 0.085 0.000 0.977 122 Q CA 1.445 57.297 55.803 0.082 0.000 0.850 122 Q CB -0.138 28.628 28.738 0.046 0.000 0.901 122 Q HN 0.482 nan 8.270 nan 0.000 0.429 123 D N -0.198 120.268 120.400 0.110 0.000 2.218 123 D HA -0.126 4.707 4.640 0.321 0.000 0.204 123 D C 1.219 177.532 176.300 0.023 0.000 0.976 123 D CA 1.057 55.097 54.000 0.066 0.000 0.853 123 D CB -0.082 40.766 40.800 0.081 0.000 0.939 123 D HN 0.400 nan 8.370 nan 0.000 0.481 124 H N -0.889 118.204 119.070 0.039 0.000 2.533 124 H HA 0.207 4.957 4.556 0.322 0.000 0.271 124 H C 1.378 176.589 175.328 -0.195 0.000 1.000 124 H CA 0.622 56.666 56.048 -0.007 0.000 1.149 124 H CB 0.855 30.702 29.762 0.141 0.000 1.375 124 H HN 0.227 nan 8.280 nan 0.000 0.582 125 G N 0.484 109.240 108.800 -0.072 0.000 2.213 125 G HA2 -0.263 3.890 3.960 0.321 0.000 0.236 125 G HA3 -0.263 3.890 3.960 0.321 0.000 0.236 125 G C -0.180 174.593 174.900 -0.212 0.000 0.991 125 G CA -0.282 44.707 45.100 -0.185 0.000 0.629 125 G HN 0.347 nan 8.290 nan 0.000 0.517 126 Y N 0.101 120.403 120.300 0.003 0.000 2.326 126 Y HA 0.488 5.232 4.550 0.322 0.000 0.333 126 Y C 0.922 176.778 175.900 -0.073 0.000 1.240 126 Y CA -0.548 57.523 58.100 -0.049 0.000 1.365 126 Y CB 1.281 39.702 38.460 -0.065 0.000 1.289 126 Y HN 0.028 nan 8.280 nan 0.000 0.548 127 V N 2.460 122.414 119.914 0.067 0.000 2.347 127 V HA 0.283 4.596 4.120 0.321 0.000 0.280 127 V C -0.047 176.063 176.094 0.027 0.000 1.021 127 V CA -0.806 61.511 62.300 0.028 0.000 0.847 127 V CB 1.026 32.842 31.823 -0.011 0.000 0.990 127 V HN 0.899 nan 8.190 nan 0.000 0.444 128 T N 3.060 117.625 114.554 0.020 0.000 2.902 128 T HA 0.702 5.245 4.350 0.321 0.000 0.283 128 T C -0.334 174.385 174.700 0.032 0.000 1.009 128 T CA -0.948 61.147 62.100 -0.009 0.000 1.051 128 T CB 1.373 70.221 68.868 -0.033 0.000 0.999 128 T HN 0.610 nan 8.240 nan 0.000 0.474 129 R N 3.015 123.532 120.500 0.029 0.000 2.412 129 R HA 0.442 4.975 4.340 0.321 0.000 0.304 129 R C 0.226 176.544 176.300 0.030 0.000 1.066 129 R CA -0.692 55.432 56.100 0.040 0.000 0.923 129 R CB 0.905 31.241 30.300 0.059 0.000 1.156 129 R HN 0.938 nan 8.270 nan 0.000 0.513 130 N N 1.253 119.958 118.700 0.008 0.000 2.483 130 N HA 0.062 4.995 4.740 0.321 0.000 0.153 130 N C 0.615 176.071 175.510 -0.091 0.000 1.848 130 N CA -0.736 52.294 53.050 -0.033 0.000 1.345 130 N CB 0.418 38.885 38.487 -0.035 0.000 0.966 130 N HN 0.106 nan 8.380 nan 0.000 0.590 131 R N 1.281 121.665 120.500 -0.194 0.000 2.341 131 R HA 0.033 4.566 4.340 0.321 0.000 0.213 131 R C 0.992 177.240 176.300 -0.087 0.000 1.082 131 R CA 1.148 57.140 56.100 -0.180 0.000 1.017 131 R CB -0.501 29.629 30.300 -0.283 0.000 0.860 131 R HN 0.516 nan 8.270 nan 0.000 0.473 132 N N 0.023 118.692 118.700 -0.051 0.000 2.280 132 N HA -0.032 4.901 4.740 0.321 0.000 0.192 132 N C 0.523 176.026 175.510 -0.012 0.000 1.109 132 N CA 0.191 53.229 53.050 -0.020 0.000 0.855 132 N CB 0.288 38.776 38.487 0.001 0.000 0.974 132 N HN 0.045 nan 8.380 nan 0.000 0.482 133 V N -3.105 116.802 119.914 -0.012 0.000 3.103 133 V HA 0.884 5.196 4.120 0.321 0.000 0.318 133 V C 0.321 176.418 176.094 0.006 0.000 1.114 133 V CA -1.426 60.873 62.300 -0.001 0.000 1.020 133 V CB 0.973 32.802 31.823 0.010 0.000 1.085 133 V HN 0.173 nan 8.190 nan 0.000 0.446 134 A N 0.712 123.549 122.820 0.027 0.000 2.531 134 A HA 0.193 4.705 4.320 0.321 0.000 0.236 134 A C 0.944 178.540 177.584 0.021 0.000 1.062 134 A CA 0.341 52.397 52.037 0.032 0.000 0.760 134 A CB -0.350 18.691 19.000 0.068 0.000 0.995 134 A HN 0.981 nan 8.150 nan 0.000 0.501 135 D N 0.672 121.077 120.400 0.007 0.000 2.218 135 D HA 0.090 4.923 4.640 0.321 0.000 0.204 135 D C 0.953 177.258 176.300 0.007 0.000 0.976 135 D CA 1.992 55.993 54.000 0.000 0.000 0.853 135 D CB 0.175 40.969 40.800 -0.010 0.000 0.939 135 D HN 0.713 nan 8.370 nan 0.000 0.481 136 A N -1.186 121.640 122.820 0.009 0.000 2.583 136 A HA 0.666 5.178 4.320 0.321 0.000 0.299 136 A C 0.238 177.821 177.584 -0.001 0.000 1.258 136 A CA 0.099 52.139 52.037 0.005 0.000 0.682 136 A CB 1.214 20.212 19.000 -0.003 0.000 1.332 136 A HN 0.312 nan 8.150 nan 0.000 0.485 137 G N -1.997 106.790 108.800 -0.022 0.000 2.660 137 G HA2 0.257 4.410 3.960 0.321 0.000 0.247 137 G HA3 0.257 4.410 3.960 0.321 0.000 0.247 137 G C 0.399 175.263 174.900 -0.060 0.000 1.328 137 G CA 0.597 45.660 45.100 -0.061 0.000 0.884 137 G HN 2.174 nan 8.290 nan 0.000 0.531 138 M N -0.611 118.911 119.600 -0.129 0.000 2.561 138 M HA 0.292 4.964 4.480 0.321 0.000 0.238 138 M C 1.281 177.583 176.300 0.002 0.000 1.131 138 M CA 1.439 56.684 55.300 -0.092 0.000 1.046 138 M CB -1.586 30.931 32.600 -0.139 0.000 1.532 138 M HN 0.636 nan 8.290 nan 0.000 0.497 139 H N 0.269 119.317 119.070 -0.036 0.000 2.575 139 H HA 0.584 5.332 4.556 0.321 0.000 0.267 139 H C 0.710 176.025 175.328 -0.022 0.000 0.966 139 H CA -0.167 55.859 56.048 -0.037 0.000 1.165 139 H CB 0.654 30.396 29.762 -0.034 0.000 1.433 139 H HN 0.511 nan 8.280 nan 0.000 0.544 140 A N 1.408 124.285 122.820 0.096 0.000 2.313 140 A HA 0.208 4.721 4.320 0.321 0.000 0.261 140 A C 0.787 178.404 177.584 0.054 0.000 1.090 140 A CA -0.375 51.698 52.037 0.060 0.000 0.807 140 A CB 0.127 19.149 19.000 0.037 0.000 1.055 140 A HN 0.352 nan 8.150 nan 0.000 0.492 141 T N -0.431 114.156 114.554 0.056 0.000 2.903 141 T HA 0.252 4.795 4.350 0.321 0.000 0.314 141 T C 1.228 175.972 174.700 0.073 0.000 1.078 141 T CA 0.153 62.296 62.100 0.072 0.000 1.114 141 T CB 0.057 68.975 68.868 0.084 0.000 0.987 141 T HN 0.364 nan 8.240 nan 0.000 0.548 142 I N 0.172 120.790 120.570 0.080 0.000 2.179 142 I HA -0.095 4.267 4.170 0.321 0.000 0.242 142 I C 1.452 177.644 176.117 0.124 0.000 1.088 142 I CA 1.204 62.547 61.300 0.072 0.000 1.357 142 I CB -0.217 37.785 38.000 0.003 0.000 1.051 142 I HN 0.589 nan 8.210 nan 0.000 0.409 143 Q N 1.645 121.544 119.800 0.165 0.000 2.226 143 Q HA 0.383 4.916 4.340 0.321 0.000 0.256 143 Q C -2.290 173.790 176.000 0.132 0.000 0.962 143 Q CA -2.143 53.764 55.803 0.172 0.000 0.887 143 Q CB 0.899 29.760 28.738 0.205 0.000 1.282 143 Q HN 0.043 nan 8.270 nan 0.000 0.449 144 P HA 0.227 nan 4.420 nan 0.000 0.275 144 P C -0.087 177.253 177.300 0.068 0.000 1.227 144 P CA -0.116 63.029 63.100 0.076 0.000 0.781 144 P CB 1.127 32.865 31.700 0.064 0.000 0.906 145 R N 1.427 121.949 120.500 0.036 0.000 2.200 145 R HA 0.151 4.684 4.340 0.321 0.000 0.208 145 R C 0.630 176.834 176.300 -0.160 0.000 1.033 145 R CA 0.432 56.540 56.100 0.013 0.000 1.000 145 R CB -0.143 30.174 30.300 0.028 0.000 0.906 145 R HN 0.453 nan 8.270 nan 0.000 0.462 146 L N 2.153 123.307 121.223 -0.116 0.000 2.264 146 L HA 0.244 4.777 4.340 0.321 0.000 0.289 146 L C -0.910 175.882 176.870 -0.130 0.000 1.044 146 L CA -0.398 54.357 54.840 -0.141 0.000 0.807 146 L CB 1.254 43.280 42.059 -0.056 0.000 1.192 146 L HN 0.041 nan 8.230 nan 0.000 0.425 147 N N 3.504 122.077 118.700 -0.212 0.000 2.260 147 N HA 0.490 5.422 4.740 0.321 0.000 0.293 147 N C -1.008 174.476 175.510 -0.043 0.000 1.058 147 N CA -0.711 52.268 53.050 -0.119 0.000 0.824 147 N CB 1.913 40.287 38.487 -0.188 0.000 1.551 147 N HN 0.358 nan 8.380 nan 0.000 0.475 148 M N 2.017 121.645 119.600 0.047 0.000 2.201 148 M HA 0.296 4.969 4.480 0.321 0.000 0.345 148 M C -0.898 175.441 176.300 0.065 0.000 1.352 148 M CA -0.452 54.901 55.300 0.089 0.000 1.218 148 M CB -0.087 32.598 32.600 0.141 0.000 1.512 148 M HN 0.232 nan 8.290 nan 0.000 0.447 149 V N 5.189 125.136 119.914 0.054 0.000 2.417 149 V HA 0.396 4.708 4.120 0.321 0.000 0.291 149 V C -0.364 175.786 176.094 0.092 0.000 1.024 149 V CA -0.946 61.384 62.300 0.051 0.000 0.861 149 V CB 2.170 34.017 31.823 0.040 0.000 0.985 149 V HN 0.689 nan 8.190 nan 0.000 0.436 150 L N 4.335 125.635 121.223 0.128 0.000 2.255 150 L HA 0.526 5.059 4.340 0.321 0.000 0.289 150 L C -0.034 176.917 176.870 0.134 0.000 1.046 150 L CA 0.184 55.118 54.840 0.156 0.000 0.816 150 L CB 0.913 43.111 42.059 0.232 0.000 1.197 150 L HN 0.640 nan 8.230 nan 0.000 0.427 151 D N 4.733 125.207 120.400 0.122 0.000 2.422 151 D HA 0.098 4.930 4.640 0.321 0.000 0.227 151 D C 1.098 177.489 176.300 0.152 0.000 1.190 151 D CA 0.072 54.134 54.000 0.104 0.000 0.905 151 D CB 0.560 41.403 40.800 0.070 0.000 1.034 151 D HN 0.670 nan 8.370 nan 0.000 0.507 152 L N 2.496 123.797 121.223 0.129 0.000 2.362 152 L HA -0.124 4.409 4.340 0.321 0.000 0.219 152 L C 2.342 179.301 176.870 0.150 0.000 1.134 152 L CA 1.217 56.151 54.840 0.156 0.000 0.807 152 L CB -0.568 41.536 42.059 0.075 0.000 0.927 152 L HN 0.449 nan 8.230 nan 0.000 0.447 153 T N -3.648 110.948 114.554 0.070 0.000 3.098 153 T HA -0.115 4.428 4.350 0.321 0.000 0.266 153 T C 1.527 176.210 174.700 -0.027 0.000 1.145 153 T CA 0.605 62.716 62.100 0.018 0.000 1.092 153 T CB -0.169 68.691 68.868 -0.013 0.000 0.908 153 T HN 0.335 nan 8.240 nan 0.000 0.526 154 K N -0.010 120.362 120.400 -0.046 0.000 2.400 154 K HA 0.189 4.701 4.320 0.321 0.000 0.194 154 K C -0.480 175.763 176.600 -0.595 0.000 1.033 154 K CA 0.360 56.456 56.287 -0.319 0.000 1.021 154 K CB 0.167 32.410 32.500 -0.427 0.000 0.808 154 K HN 0.445 nan 8.250 nan 0.000 0.505 155 F N 1.261 121.178 119.950 -0.055 0.000 2.523 155 F HA 0.227 4.946 4.527 0.320 0.000 0.322 155 F C -1.729 174.044 175.800 -0.045 0.000 1.361 155 F CA -2.271 55.694 58.000 -0.057 0.000 1.151 155 F CB 1.099 40.052 39.000 -0.079 0.000 1.391 155 F HN -0.129 nan 8.300 nan 0.000 0.566 156 P HA -0.160 nan 4.420 nan 0.000 0.219 156 P C 0.475 177.799 177.300 0.040 0.000 1.146 156 P CA 1.499 64.618 63.100 0.032 0.000 0.808 156 P CB 0.470 32.166 31.700 -0.007 0.000 0.779 157 D N -0.215 120.216 120.400 0.052 0.000 2.350 157 D HA 0.125 4.957 4.640 0.321 0.000 0.213 157 D C 0.925 177.254 176.300 0.048 0.000 1.031 157 D CA 0.086 54.111 54.000 0.041 0.000 0.861 157 D CB -0.269 40.550 40.800 0.033 0.000 0.926 157 D HN 0.111 nan 8.370 nan 0.000 0.520 158 A N 1.350 124.215 122.820 0.076 0.000 2.580 158 A HA -0.061 4.451 4.320 0.321 0.000 0.244 158 A C 1.382 178.973 177.584 0.013 0.000 1.045 158 A CA 0.434 52.494 52.037 0.038 0.000 0.761 158 A CB 0.513 19.523 19.000 0.017 0.000 0.962 158 A HN -0.134 nan 8.150 nan 0.000 0.512 159 K N 0.604 121.004 120.400 0.001 0.000 2.329 159 K HA 0.100 4.613 4.320 0.321 0.000 0.198 159 K C 0.854 177.449 176.600 -0.008 0.000 1.085 159 K CA 1.611 57.898 56.287 -0.000 0.000 0.961 159 K CB 0.244 32.744 32.500 0.000 0.000 0.971 159 K HN 0.937 nan 8.250 nan 0.000 0.502 160 T N -2.913 111.629 114.554 -0.020 0.000 2.887 160 T HA 0.275 4.818 4.350 0.321 0.000 0.292 160 T C 1.128 175.809 174.700 -0.031 0.000 1.087 160 T CA -0.529 61.556 62.100 -0.025 0.000 1.009 160 T CB 1.616 70.463 68.868 -0.035 0.000 1.203 160 T HN -0.130 nan 8.240 nan 0.000 0.518 161 T N 1.221 115.766 114.554 -0.016 0.000 2.653 161 T HA -0.111 4.432 4.350 0.321 0.000 0.268 161 T C 1.944 176.697 174.700 0.089 0.000 1.035 161 T CA 1.858 63.978 62.100 0.033 0.000 1.154 161 T CB -0.697 68.207 68.868 0.059 0.000 0.862 161 T HN 0.517 nan 8.240 nan 0.000 0.441 162 L N 1.067 122.321 121.223 0.051 0.000 2.081 162 L HA -0.162 4.371 4.340 0.321 0.000 0.212 162 L C 2.221 179.110 176.870 0.032 0.000 1.080 162 L CA 1.210 56.091 54.840 0.068 0.000 0.754 162 L CB -0.702 41.361 42.059 0.007 0.000 0.893 162 L HN 0.243 nan 8.230 nan 0.000 0.433 163 D N 0.070 120.448 120.400 -0.037 0.000 2.384 163 D HA -0.101 4.732 4.640 0.321 0.000 0.222 163 D C 2.049 178.210 176.300 -0.233 0.000 0.976 163 D CA 0.949 54.905 54.000 -0.073 0.000 0.915 163 D CB 0.077 40.850 40.800 -0.045 0.000 0.896 163 D HN 0.416 nan 8.370 nan 0.000 0.523 164 L N -1.033 119.931 121.223 -0.432 0.000 2.529 164 L HA 0.068 4.601 4.340 0.321 0.000 0.223 164 L C 0.098 176.319 176.870 -1.082 0.000 1.113 164 L CA 0.269 54.424 54.840 -1.142 0.000 0.861 164 L CB 0.047 41.325 42.059 -1.300 0.000 1.012 164 L HN -0.078 nan 8.230 nan 0.000 0.461 165 Y N -0.777 119.386 120.300 -0.228 0.000 2.602 165 Y HA 0.492 5.234 4.550 0.320 0.000 0.342 165 Y C -2.194 173.661 175.900 -0.075 0.000 1.029 165 Y CA -2.936 55.081 58.100 -0.139 0.000 1.080 165 Y CB 0.532 38.900 38.460 -0.154 0.000 1.284 165 Y HN -0.261 nan 8.280 nan 0.000 0.485 166 P HA 0.100 nan 4.420 nan 0.000 0.274 166 P C 0.065 177.384 177.300 0.032 0.000 1.237 166 P CA -0.043 63.091 63.100 0.057 0.000 0.793 166 P CB 1.402 33.127 31.700 0.043 0.000 0.977 167 S N 0.917 116.624 115.700 0.012 0.000 2.392 167 S HA -0.216 4.447 4.470 0.321 0.000 0.232 167 S C 1.769 176.350 174.600 -0.031 0.000 1.041 167 S CA 1.681 59.877 58.200 -0.007 0.000 1.026 167 S CB -0.597 62.599 63.200 -0.007 0.000 0.845 167 S HN 0.619 nan 8.310 nan 0.000 0.465 168 K N 0.604 120.983 120.400 -0.034 0.000 2.063 168 K HA -0.115 4.397 4.320 0.321 0.000 0.208 168 K C 1.891 178.429 176.600 -0.103 0.000 1.048 168 K CA 1.651 57.902 56.287 -0.059 0.000 0.928 168 K CB -0.247 32.226 32.500 -0.045 0.000 0.713 168 K HN 0.292 nan 8.250 nan 0.000 0.442 169 T N 0.928 115.417 114.554 -0.110 0.000 2.942 169 T HA -0.004 4.539 4.350 0.321 0.000 0.265 169 T C 1.448 176.022 174.700 -0.210 0.000 1.062 169 T CA 0.894 62.865 62.100 -0.214 0.000 1.139 169 T CB 0.036 68.748 68.868 -0.261 0.000 0.883 169 T HN 0.293 nan 8.240 nan 0.000 0.468 170 K N 1.297 121.635 120.400 -0.102 0.000 2.063 170 K HA -0.067 4.445 4.320 0.321 0.000 0.208 170 K C 2.657 179.204 176.600 -0.088 0.000 1.048 170 K CA 1.415 57.660 56.287 -0.070 0.000 0.928 170 K CB -0.197 32.289 32.500 -0.023 0.000 0.713 170 K HN 0.157 nan 8.250 nan 0.000 0.442 171 S N 1.170 116.809 115.700 -0.101 0.000 2.368 171 S HA -0.119 4.543 4.470 0.321 0.000 0.225 171 S C 1.732 176.226 174.600 -0.176 0.000 1.030 171 S CA 1.272 59.404 58.200 -0.113 0.000 0.999 171 S CB -0.067 63.068 63.200 -0.108 0.000 0.844 171 S HN 0.286 nan 8.310 nan 0.000 0.459 172 K N 0.775 121.030 120.400 -0.242 0.000 2.057 172 K HA 0.034 4.547 4.320 0.321 0.000 0.207 172 K C 1.911 178.311 176.600 -0.334 0.000 1.049 172 K CA 1.138 57.193 56.287 -0.387 0.000 0.931 172 K CB -0.287 31.963 32.500 -0.417 0.000 0.714 172 K HN 0.350 nan 8.250 nan 0.000 0.440 173 I N 1.056 121.527 120.570 -0.164 0.000 2.439 173 I HA -0.222 4.141 4.170 0.321 0.000 0.251 173 I C 2.020 178.248 176.117 0.184 0.000 1.139 173 I CA 1.109 62.441 61.300 0.053 0.000 1.438 173 I CB -0.088 37.942 38.000 0.049 0.000 1.085 173 I HN 0.108 nan 8.210 nan 0.000 0.427 174 K N 0.546 120.994 120.400 0.080 0.000 2.103 174 K HA -0.150 4.363 4.320 0.321 0.000 0.204 174 K C 2.167 178.852 176.600 0.141 0.000 1.052 174 K CA 0.788 57.165 56.287 0.151 0.000 0.945 174 K CB -0.135 32.388 32.500 0.037 0.000 0.722 174 K HN 0.122 nan 8.250 nan 0.000 0.443 175 R N 1.140 121.623 120.500 -0.028 0.000 2.133 175 R HA -0.165 4.367 4.340 0.321 0.000 0.245 175 R C -0.898 175.398 176.300 -0.007 0.000 1.137 175 R CA 2.225 58.273 56.100 -0.086 0.000 0.947 175 R CB -1.029 29.081 30.300 -0.318 0.000 0.865 175 R HN 0.148 nan 8.270 nan 0.000 0.437 176 P HA -0.172 nan 4.420 nan 0.000 0.216 176 P C 1.012 178.246 177.300 -0.111 0.000 1.153 176 P CA 1.573 64.642 63.100 -0.051 0.000 0.848 176 P CB -0.218 31.392 31.700 -0.150 0.000 0.787 177 F N 0.550 120.538 119.950 0.063 0.000 2.171 177 F HA -0.049 4.669 4.527 0.320 0.000 0.300 177 F C 3.052 178.870 175.800 0.030 0.000 1.090 177 F CA 1.159 59.186 58.000 0.045 0.000 1.293 177 F CB -0.947 38.075 39.000 0.037 0.000 1.013 177 F HN -0.185 nan 8.300 nan 0.000 0.486 178 R N 0.649 121.266 120.500 0.195 0.000 2.096 178 R HA -0.149 4.384 4.340 0.321 0.000 0.235 178 R C 0.908 177.260 176.300 0.086 0.000 1.127 178 R CA 1.742 57.910 56.100 0.113 0.000 0.968 178 R CB -0.337 30.008 30.300 0.075 0.000 0.861 178 R HN 0.137 nan 8.270 nan 0.000 0.440 179 D N -0.868 119.584 120.400 0.088 0.000 2.324 179 D HA 0.087 4.919 4.640 0.321 0.000 0.235 179 D C 0.810 177.116 176.300 0.010 0.000 1.095 179 D CA 1.031 55.088 54.000 0.096 0.000 0.871 179 D CB 0.623 41.554 40.800 0.218 0.000 0.906 179 D HN 0.580 nan 8.370 nan 0.000 0.522 180 G N -0.103 108.702 108.800 0.008 0.000 2.176 180 G HA2 -0.279 3.874 3.960 0.321 0.000 0.232 180 G HA3 -0.279 3.874 3.960 0.321 0.000 0.232 180 G C 0.431 175.295 174.900 -0.059 0.000 0.986 180 G CA 0.021 45.101 45.100 -0.032 0.000 0.643 180 G HN 0.281 nan 8.290 nan 0.000 0.522 181 V N 0.961 120.828 119.914 -0.078 0.000 2.572 181 V HA 0.446 4.759 4.120 0.321 0.000 0.291 181 V C 0.575 176.646 176.094 -0.039 0.000 1.039 181 V CA 0.437 62.667 62.300 -0.116 0.000 1.055 181 V CB 1.366 33.059 31.823 -0.218 0.000 0.969 181 V HN 0.407 nan 8.190 nan 0.000 0.482 182 E N 2.869 123.079 120.200 0.017 0.000 2.238 182 E HA 0.666 5.208 4.350 0.321 0.000 0.267 182 E C -1.516 175.164 176.600 0.133 0.000 0.887 182 E CA -0.646 55.822 56.400 0.114 0.000 0.769 182 E CB 2.554 32.314 29.700 0.101 0.000 1.187 182 E HN 0.469 nan 8.360 nan 0.000 0.416 183 V N 3.831 123.862 119.914 0.195 0.000 2.540 183 V HA 0.321 4.634 4.120 0.321 0.000 0.302 183 V C -0.362 175.837 176.094 0.177 0.000 1.035 183 V CA -0.867 61.538 62.300 0.176 0.000 0.873 183 V CB 1.359 33.315 31.823 0.222 0.000 0.992 183 V HN 0.676 nan 8.190 nan 0.000 0.428 184 H N 2.083 121.172 119.070 0.032 0.000 2.679 184 H HA 0.893 5.642 4.556 0.321 0.000 0.367 184 H C -0.675 174.565 175.328 -0.145 0.000 1.162 184 H CA -0.665 55.358 56.048 -0.043 0.000 1.181 184 H CB 2.232 31.971 29.762 -0.038 0.000 1.693 184 H HN 0.647 nan 8.280 nan 0.000 0.538 185 S N 0.842 116.392 115.700 -0.251 0.000 2.618 185 S HA 0.851 5.514 4.470 0.321 0.000 0.277 185 S C -0.172 174.196 174.600 -0.386 0.000 1.138 185 S CA -0.175 57.692 58.200 -0.555 0.000 0.844 185 S CB 2.404 64.872 63.200 -1.220 0.000 1.127 185 S HN 1.403 nan 8.310 nan 0.000 0.474 186 G N 0.470 109.021 108.800 -0.415 0.000 2.344 186 G HA2 0.303 4.456 3.960 0.321 0.000 0.282 186 G HA3 0.303 4.456 3.960 0.321 0.000 0.282 186 G C -1.618 173.162 174.900 -0.200 0.000 1.281 186 G CA -0.553 44.390 45.100 -0.263 0.000 0.877 186 G HN 0.866 nan 8.290 nan 0.000 0.494 187 N N 0.046 118.683 118.700 -0.106 0.000 2.622 187 N HA 0.356 5.288 4.740 0.321 0.000 0.304 187 N C 0.278 175.777 175.510 -0.018 0.000 1.844 187 N CA 0.230 53.248 53.050 -0.053 0.000 0.886 187 N CB 0.398 38.875 38.487 -0.017 0.000 1.366 187 N HN 0.748 nan 8.380 nan 0.000 0.491 188 S N -0.971 114.720 115.700 -0.016 0.000 2.672 188 S HA 0.539 5.201 4.470 0.321 0.000 0.276 188 S C 1.494 176.103 174.600 0.016 0.000 1.207 188 S CA -0.352 57.850 58.200 0.003 0.000 1.002 188 S CB 1.813 65.017 63.200 0.008 0.000 0.998 188 S HN 0.220 nan 8.310 nan 0.000 0.542 189 A N 1.303 124.135 122.820 0.019 0.000 1.933 189 A HA -0.030 4.483 4.320 0.321 0.000 0.218 189 A C 2.381 179.989 177.584 0.039 0.000 1.175 189 A CA 2.106 54.157 52.037 0.025 0.000 0.628 189 A CB -2.006 17.004 19.000 0.017 0.000 0.814 189 A HN 1.163 nan 8.150 nan 0.000 0.444 190 T N -1.441 113.138 114.554 0.041 0.000 2.746 190 T HA -0.187 4.356 4.350 0.321 0.000 0.267 190 T C 1.570 176.320 174.700 0.082 0.000 1.039 190 T CA 1.602 63.736 62.100 0.056 0.000 1.142 190 T CB -0.522 68.376 68.868 0.050 0.000 0.866 190 T HN 0.644 nan 8.240 nan 0.000 0.444 191 E N 0.831 121.078 120.200 0.078 0.000 2.150 191 E HA 0.007 4.549 4.350 0.321 0.000 0.193 191 E C 2.097 178.756 176.600 0.099 0.000 0.985 191 E CA 0.787 57.235 56.400 0.081 0.000 0.814 191 E CB -0.276 29.439 29.700 0.025 0.000 0.752 191 E HN 0.330 nan 8.360 nan 0.000 0.466 192 L N 1.675 122.949 121.223 0.085 0.000 2.056 192 L HA -0.160 4.373 4.340 0.321 0.000 0.207 192 L C 1.542 178.528 176.870 0.193 0.000 1.078 192 L CA 1.875 56.788 54.840 0.121 0.000 0.749 192 L CB -0.309 41.791 42.059 0.069 0.000 0.901 192 L HN -0.054 nan 8.230 nan 0.000 0.433 193 D N -0.173 120.308 120.400 0.134 0.000 2.123 193 D HA -0.206 4.627 4.640 0.321 0.000 0.196 193 D C 2.041 178.435 176.300 0.158 0.000 0.992 193 D CA 1.581 55.669 54.000 0.148 0.000 0.833 193 D CB -0.028 40.831 40.800 0.097 0.000 0.954 193 D HN 0.545 nan 8.370 nan 0.000 0.455 194 E N -0.150 120.130 120.200 0.132 0.000 2.058 194 E HA -0.184 4.358 4.350 0.321 0.000 0.194 194 E C 2.044 178.703 176.600 0.099 0.000 0.997 194 E CA 0.648 57.112 56.400 0.107 0.000 0.801 194 E CB -0.299 29.470 29.700 0.114 0.000 0.746 194 E HN 0.298 nan 8.360 nan 0.000 0.450 195 F N 0.910 120.872 119.950 0.019 0.000 2.134 195 F HA -0.211 4.513 4.527 0.329 0.000 0.299 195 F C 2.033 177.840 175.800 0.013 0.000 1.097 195 F CA 1.125 59.116 58.000 -0.015 0.000 1.264 195 F CB -0.312 38.629 39.000 -0.098 0.000 1.001 195 F HN -0.075 nan 8.300 nan 0.000 0.479 196 F N 1.569 121.340 119.950 -0.297 0.000 2.171 196 F HA -0.131 4.589 4.527 0.321 0.000 0.300 196 F C 2.535 178.174 175.800 -0.268 0.000 1.090 196 F CA 2.031 59.824 58.000 -0.345 0.000 1.293 196 F CB -0.665 38.303 39.000 -0.054 0.000 1.013 196 F HN 0.007 nan 8.300 nan 0.000 0.486 197 K N -0.475 119.834 120.400 -0.152 0.000 2.097 197 K HA -0.163 4.349 4.320 0.321 0.000 0.205 197 K C 2.084 178.518 176.600 -0.278 0.000 1.050 197 K CA 1.864 58.031 56.287 -0.200 0.000 0.938 197 K CB -0.314 32.144 32.500 -0.069 0.000 0.718 197 K HN 0.431 nan 8.250 nan 0.000 0.442 198 T N -1.771 112.628 114.554 -0.260 0.000 2.857 198 T HA -0.169 4.373 4.350 0.321 0.000 0.266 198 T C 1.911 176.427 174.700 -0.306 0.000 1.048 198 T CA 0.833 62.797 62.100 -0.226 0.000 1.139 198 T CB -0.612 68.175 68.868 -0.134 0.000 0.874 198 T HN 0.324 nan 8.240 nan 0.000 0.455 199 Y N 3.445 123.331 120.300 -0.690 0.000 2.097 199 Y HA -0.171 4.574 4.550 0.325 0.000 0.282 199 Y C 2.812 178.360 175.900 -0.587 0.000 1.152 199 Y CA 2.269 59.933 58.100 -0.728 0.000 1.136 199 Y CB -0.971 36.714 38.460 -1.292 0.000 0.975 199 Y HN 0.443 nan 8.280 nan 0.000 0.498 200 T N -3.835 110.199 114.554 -0.866 0.000 2.857 200 T HA -0.123 4.420 4.350 0.321 0.000 0.266 200 T C 1.846 176.201 174.700 -0.575 0.000 1.048 200 T CA 1.652 63.154 62.100 -0.997 0.000 1.139 200 T CB -1.040 67.112 68.868 -1.193 0.000 0.874 200 T HN 0.339 nan 8.240 nan 0.000 0.455 201 T N 2.079 116.382 114.554 -0.419 0.000 2.708 201 T HA -0.047 4.495 4.350 0.321 0.000 0.266 201 T C 1.867 176.422 174.700 -0.241 0.000 1.037 201 T CA 1.784 63.720 62.100 -0.272 0.000 1.146 201 T CB -0.471 68.273 68.868 -0.206 0.000 0.865 201 T HN 0.454 nan 8.240 nan 0.000 0.435 202 M N 1.577 121.035 119.600 -0.238 0.000 2.117 202 M HA 0.008 4.680 4.480 0.321 0.000 0.262 202 M C 2.265 178.496 176.300 -0.115 0.000 1.065 202 M CA 1.774 56.984 55.300 -0.150 0.000 1.114 202 M CB -0.470 32.081 32.600 -0.083 0.000 1.361 202 M HN 0.187 nan 8.290 nan 0.000 0.408 203 A N -0.204 122.477 122.820 -0.232 0.000 1.877 203 A HA -0.226 4.287 4.320 0.321 0.000 0.216 203 A C 2.141 179.670 177.584 -0.091 0.000 1.186 203 A CA 2.029 53.967 52.037 -0.166 0.000 0.620 203 A CB -1.091 17.733 19.000 -0.293 0.000 0.822 203 A HN 0.727 nan 8.150 nan 0.000 0.443 204 E N -0.452 119.661 120.200 -0.145 0.000 2.077 204 E HA -0.244 4.299 4.350 0.321 0.000 0.193 204 E C 2.268 178.802 176.600 -0.110 0.000 0.989 204 E CA 1.234 57.572 56.400 -0.104 0.000 0.800 204 E CB -0.159 29.468 29.700 -0.122 0.000 0.746 204 E HN 0.564 nan 8.360 nan 0.000 0.452 205 R N -0.627 119.768 120.500 -0.175 0.000 2.152 205 R HA -0.133 4.400 4.340 0.321 0.000 0.232 205 R C 1.466 177.593 176.300 -0.288 0.000 1.117 205 R CA 1.366 57.315 56.100 -0.251 0.000 0.981 205 R CB -0.035 30.054 30.300 -0.351 0.000 0.870 205 R HN 0.336 nan 8.270 nan 0.000 0.451 206 H N -1.297 117.733 119.070 -0.067 0.000 2.551 206 H HA 0.165 4.914 4.556 0.321 0.000 0.271 206 H C 0.679 175.983 175.328 -0.041 0.000 0.984 206 H CA 0.678 56.696 56.048 -0.050 0.000 1.164 206 H CB 0.853 30.585 29.762 -0.050 0.000 1.437 206 H HN 0.454 nan 8.280 nan 0.000 0.550 207 G N 2.218 111.042 108.800 0.040 0.000 2.323 207 G HA2 -0.264 3.889 3.960 0.321 0.000 0.292 207 G HA3 -0.264 3.889 3.960 0.321 0.000 0.292 207 G C 0.372 175.289 174.900 0.028 0.000 1.040 207 G CA 0.807 45.919 45.100 0.021 0.000 0.942 207 G HN 0.571 nan 8.290 nan 0.000 0.506 208 I N -3.739 116.850 120.570 0.032 0.000 3.002 208 I HA 0.805 5.168 4.170 0.321 0.000 0.310 208 I C 0.502 176.628 176.117 0.016 0.000 1.087 208 I CA -1.245 60.067 61.300 0.020 0.000 1.017 208 I CB 1.739 39.750 38.000 0.019 0.000 1.226 208 I HN -0.022 nan 8.210 nan 0.000 0.443 209 T N 2.130 116.686 114.554 0.002 0.000 2.754 209 T HA 0.333 4.876 4.350 0.321 0.000 0.286 209 T C -0.369 174.335 174.700 0.007 0.000 0.997 209 T CA -0.146 61.937 62.100 -0.029 0.000 0.982 209 T CB 0.181 69.015 68.868 -0.057 0.000 1.027 209 T HN 0.844 nan 8.240 nan 0.000 0.529 210 H N -1.296 117.751 119.070 -0.038 0.000 3.012 210 H HA 0.481 5.229 4.556 0.320 0.000 0.367 210 H C -0.977 174.474 175.328 0.204 0.000 1.211 210 H CA -1.105 54.924 56.048 -0.032 0.000 1.139 210 H CB 1.037 30.582 29.762 -0.361 0.000 1.838 210 H HN 0.418 nan 8.280 nan 0.000 0.550 211 R N 1.735 122.557 120.500 0.537 0.000 2.594 211 R HA 0.220 4.752 4.340 0.321 0.000 0.272 211 R C -2.178 174.498 176.300 0.626 0.000 1.074 211 R CA -1.410 54.893 56.100 0.338 0.000 1.105 211 R CB 0.438 30.721 30.300 -0.030 0.000 1.008 211 R HN 0.471 nan 8.270 nan 0.000 0.472 212 P HA -0.053 nan 4.420 nan 0.000 0.272 212 P C 0.513 178.057 177.300 0.407 0.000 1.230 212 P CA 0.053 63.400 63.100 0.412 0.000 0.788 212 P CB 0.701 32.517 31.700 0.195 0.000 0.949 213 I N 0.730 121.328 120.570 0.046 0.000 2.361 213 I HA -0.263 4.099 4.170 0.321 0.000 0.251 213 I C 1.740 177.873 176.117 0.028 0.000 1.133 213 I CA 1.548 62.683 61.300 -0.276 0.000 1.413 213 I CB -0.078 37.351 38.000 -0.952 0.000 1.073 213 I HN 0.276 nan 8.210 nan 0.000 0.424 214 E N -0.025 120.188 120.200 0.021 0.000 2.209 214 E HA -0.296 4.247 4.350 0.321 0.000 0.196 214 E C 1.726 178.331 176.600 0.009 0.000 0.993 214 E CA 1.379 57.788 56.400 0.014 0.000 0.819 214 E CB -0.492 29.218 29.700 0.018 0.000 0.745 214 E HN 0.656 nan 8.360 nan 0.000 0.477 215 Y N -0.279 119.933 120.300 -0.146 0.000 2.145 215 Y HA -0.236 4.512 4.550 0.330 0.000 0.286 215 Y C 1.548 177.183 175.900 -0.442 0.000 1.145 215 Y CA 1.665 59.556 58.100 -0.348 0.000 1.148 215 Y CB -0.235 37.900 38.460 -0.542 0.000 0.981 215 Y HN 0.028 nan 8.280 nan 0.000 0.507 216 F N 0.245 120.223 119.950 0.047 0.000 2.325 216 F HA -0.146 4.573 4.527 0.319 0.000 0.299 216 F C 2.352 178.086 175.800 -0.110 0.000 1.090 216 F CA 1.225 59.169 58.000 -0.093 0.000 1.392 216 F CB -0.513 38.438 39.000 -0.082 0.000 1.053 216 F HN 0.103 nan 8.300 nan 0.000 0.521 217 Q N 0.133 119.963 119.800 0.050 0.000 2.079 217 Q HA -0.122 4.410 4.340 0.321 0.000 0.200 217 Q C 2.273 178.242 176.000 -0.051 0.000 0.974 217 Q CA 1.074 56.878 55.803 0.002 0.000 0.840 217 Q CB -0.227 28.503 28.738 -0.013 0.000 0.898 217 Q HN 0.412 nan 8.270 nan 0.000 0.430 218 R N 0.246 120.676 120.500 -0.116 0.000 2.092 218 R HA -0.067 4.465 4.340 0.321 0.000 0.231 218 R C 2.244 178.442 176.300 -0.171 0.000 1.119 218 R CA 1.155 57.157 56.100 -0.162 0.000 0.970 218 R CB -0.251 29.912 30.300 -0.228 0.000 0.864 218 R HN 0.310 nan 8.270 nan 0.000 0.440 219 M N 0.804 120.295 119.600 -0.180 0.000 2.086 219 M HA -0.229 4.444 4.480 0.321 0.000 0.261 219 M C 2.109 178.485 176.300 0.127 0.000 1.067 219 M CA 1.733 57.027 55.300 -0.011 0.000 1.116 219 M CB 0.009 32.581 32.600 -0.047 0.000 1.348 219 M HN 0.143 nan 8.290 nan 0.000 0.407 220 Q N -0.555 119.284 119.800 0.066 0.000 2.170 220 Q HA -0.159 4.373 4.340 0.321 0.000 0.203 220 Q C 1.952 177.975 176.000 0.038 0.000 0.976 220 Q CA 1.618 57.468 55.803 0.077 0.000 0.858 220 Q CB -0.158 28.607 28.738 0.045 0.000 0.907 220 Q HN 0.676 nan 8.270 nan 0.000 0.433 221 A N 0.438 123.245 122.820 -0.022 0.000 1.970 221 A HA 0.033 4.545 4.320 0.321 0.000 0.216 221 A C 2.161 179.678 177.584 -0.111 0.000 1.170 221 A CA 1.245 53.249 52.037 -0.054 0.000 0.645 221 A CB -0.352 18.607 19.000 -0.068 0.000 0.816 221 A HN 0.373 nan 8.150 nan 0.000 0.447 222 A N -1.089 121.603 122.820 -0.214 0.000 1.970 222 A HA 0.368 4.881 4.320 0.321 0.000 0.216 222 A C 0.450 177.668 177.584 -0.611 0.000 1.170 222 A CA 0.438 52.175 52.037 -0.499 0.000 0.645 222 A CB -0.243 18.272 19.000 -0.809 0.000 0.816 222 A HN 0.392 nan 8.150 nan 0.000 0.447 223 F N 0.460 120.450 119.950 0.068 0.000 2.520 223 F HA 0.432 5.090 4.527 0.218 0.000 0.322 223 F C -0.023 175.830 175.800 0.088 0.000 1.103 223 F CA -1.504 56.559 58.000 0.106 0.000 0.926 223 F CB 1.294 40.384 39.000 0.151 0.000 1.154 223 F HN 0.208 nan 8.300 nan 0.000 0.453 224 D N 1.152 121.710 120.400 0.263 0.000 2.398 224 D HA 0.345 5.177 4.640 0.321 0.000 0.247 224 D C 1.050 177.457 176.300 0.179 0.000 1.227 224 D CA -0.412 53.690 54.000 0.170 0.000 0.980 224 D CB 0.670 41.548 40.800 0.130 0.000 1.106 224 D HN 0.569 nan 8.370 nan 0.000 0.493 225 A N -0.069 122.817 122.820 0.111 0.000 2.125 225 A HA -0.157 4.356 4.320 0.321 0.000 0.219 225 A C 1.393 179.051 177.584 0.124 0.000 1.156 225 A CA 1.197 53.276 52.037 0.070 0.000 0.671 225 A CB -0.540 18.464 19.000 0.007 0.000 0.794 225 A HN 0.572 nan 8.150 nan 0.000 0.459 226 D N -1.590 118.924 120.400 0.189 0.000 2.348 226 D HA 0.019 4.852 4.640 0.321 0.000 0.211 226 D C 1.334 177.867 176.300 0.388 0.000 0.998 226 D CA 1.122 55.291 54.000 0.282 0.000 0.873 226 D CB 0.322 41.238 40.800 0.194 0.000 0.925 226 D HN 0.383 nan 8.370 nan 0.000 0.524 227 T N -0.111 114.649 114.554 0.343 0.000 3.087 227 T HA 0.168 4.711 4.350 0.321 0.000 0.237 227 T C 0.864 175.789 174.700 0.376 0.000 0.990 227 T CA -0.063 62.240 62.100 0.339 0.000 1.160 227 T CB 0.999 70.068 68.868 0.334 0.000 0.923 227 T HN -0.004 nan 8.240 nan 0.000 0.442 228 M N 2.089 121.873 119.600 0.306 0.000 2.205 228 M HA 0.560 5.233 4.480 0.321 0.000 0.344 228 M C -1.049 175.342 176.300 0.152 0.000 1.085 228 M CA -0.613 54.832 55.300 0.241 0.000 1.001 228 M CB 1.416 34.139 32.600 0.206 0.000 1.626 228 M HN -0.047 nan 8.290 nan 0.000 0.442 229 R N 5.033 125.615 120.500 0.137 0.000 2.564 229 R HA 0.620 5.152 4.340 0.321 0.000 0.284 229 R C -1.968 174.333 176.300 0.001 0.000 1.031 229 R CA -0.520 55.505 56.100 -0.125 0.000 0.904 229 R CB 1.686 31.603 30.300 -0.637 0.000 1.199 229 R HN 0.827 nan 8.270 nan 0.000 0.443 230 I N 4.647 125.124 120.570 -0.155 0.000 2.354 230 I HA 0.344 4.707 4.170 0.321 0.000 0.292 230 I C -0.872 175.129 176.117 -0.193 0.000 0.989 230 I CA -0.643 60.630 61.300 -0.043 0.000 1.188 230 I CB 1.148 39.104 38.000 -0.074 0.000 1.342 230 I HN 0.432 nan 8.210 nan 0.000 0.457 231 F N 5.670 125.584 119.950 -0.060 0.000 2.427 231 F HA 0.506 5.223 4.527 0.316 0.000 0.346 231 F C 0.010 175.751 175.800 -0.099 0.000 1.120 231 F CA -0.833 57.113 58.000 -0.090 0.000 1.033 231 F CB 1.610 40.598 39.000 -0.020 0.000 1.126 231 F HN -0.009 nan 8.300 nan 0.000 0.462 232 V N 3.163 122.989 119.914 -0.147 0.000 2.444 232 V HA 0.741 5.053 4.120 0.321 0.000 0.294 232 V C -0.233 175.810 176.094 -0.085 0.000 1.022 232 V CA -1.003 61.196 62.300 -0.168 0.000 0.850 232 V CB 1.419 33.000 31.823 -0.403 0.000 0.992 232 V HN 0.881 nan 8.190 nan 0.000 0.426 233 A N 4.666 127.502 122.820 0.026 0.000 2.276 233 A HA 0.845 5.358 4.320 0.321 0.000 0.316 233 A C -0.212 177.401 177.584 0.049 0.000 1.229 233 A CA -0.428 51.636 52.037 0.044 0.000 0.851 233 A CB 0.616 19.636 19.000 0.034 0.000 1.165 233 A HN 0.859 nan 8.150 nan 0.000 0.513 234 E N 0.572 120.804 120.200 0.054 0.000 2.393 234 E HA 0.596 5.139 4.350 0.321 0.000 0.273 234 E C -0.922 175.664 176.600 -0.024 0.000 0.918 234 E CA -0.894 55.526 56.400 0.032 0.000 0.773 234 E CB 2.666 32.410 29.700 0.073 0.000 1.275 234 E HN 0.621 nan 8.360 nan 0.000 0.451 235 R N 1.634 122.090 120.500 -0.073 0.000 2.502 235 R HA 0.158 4.690 4.340 0.321 0.000 0.298 235 R C -1.066 175.160 176.300 -0.123 0.000 1.018 235 R CA -0.195 55.815 56.100 -0.150 0.000 0.899 235 R CB 0.705 30.797 30.300 -0.346 0.000 1.181 235 R HN 0.677 nan 8.270 nan 0.000 0.444 236 E N 2.908 123.056 120.200 -0.086 0.000 2.183 236 E HA -0.286 4.257 4.350 0.321 0.000 0.196 236 E C 0.625 177.199 176.600 -0.043 0.000 1.364 236 E CA 1.041 57.405 56.400 -0.060 0.000 0.700 236 E CB -0.998 28.660 29.700 -0.071 0.000 1.106 236 E HN 1.154 nan 8.360 nan 0.000 0.347 237 G N -0.156 108.626 108.800 -0.029 0.000 2.241 237 G HA2 -0.359 3.794 3.960 0.321 0.000 0.244 237 G HA3 -0.359 3.794 3.960 0.321 0.000 0.244 237 G C 0.233 175.127 174.900 -0.009 0.000 0.998 237 G CA 0.520 45.610 45.100 -0.017 0.000 0.621 237 G HN 0.285 nan 8.290 nan 0.000 0.519 238 K N 0.221 120.610 120.400 -0.018 0.000 2.156 238 K HA 0.628 5.141 4.320 0.321 0.000 0.271 238 K C -0.357 176.247 176.600 0.006 0.000 0.995 238 K CA -0.945 55.338 56.287 -0.006 0.000 0.890 238 K CB 2.136 34.631 32.500 -0.007 0.000 1.073 238 K HN 0.120 nan 8.250 nan 0.000 0.454 239 L N 4.629 125.863 121.223 0.018 0.000 2.319 239 L HA 0.130 4.662 4.340 0.321 0.000 0.280 239 L C 0.064 176.948 176.870 0.023 0.000 1.099 239 L CA 0.567 55.424 54.840 0.029 0.000 0.828 239 L CB 0.219 42.295 42.059 0.028 0.000 1.150 239 L HN 0.735 nan 8.230 nan 0.000 0.442 240 L N 2.862 124.103 121.223 0.031 0.000 2.453 240 L HA 0.385 4.918 4.340 0.321 0.000 0.190 240 L C 0.540 177.430 176.870 0.033 0.000 1.093 240 L CA 0.478 55.341 54.840 0.039 0.000 0.834 240 L CB -0.132 41.961 42.059 0.056 0.000 1.090 240 L HN 0.764 nan 8.230 nan 0.000 0.489 241 S N -0.934 114.793 115.700 0.045 0.000 2.596 241 S HA 0.719 5.382 4.470 0.321 0.000 0.270 241 S C -0.588 174.064 174.600 0.086 0.000 1.155 241 S CA -0.210 58.023 58.200 0.055 0.000 0.827 241 S CB 2.208 65.445 63.200 0.061 0.000 1.130 241 S HN 0.251 nan 8.310 nan 0.000 0.467 242 T N -2.128 112.506 114.554 0.134 0.000 2.816 242 T HA 0.912 5.455 4.350 0.321 0.000 0.299 242 T C -0.166 174.730 174.700 0.328 0.000 1.230 242 T CA -0.430 61.800 62.100 0.216 0.000 1.007 242 T CB 1.167 70.189 68.868 0.255 0.000 1.289 242 T HN 1.874 nan 8.240 nan 0.000 0.508 243 G N -0.006 109.023 108.800 0.381 0.000 2.720 243 G HA2 0.629 4.781 3.960 0.321 0.000 0.295 243 G HA3 0.629 4.781 3.960 0.321 0.000 0.295 243 G C -1.759 173.364 174.900 0.372 0.000 1.437 243 G CA -0.897 44.476 45.100 0.457 0.000 0.886 243 G HN 0.921 nan 8.290 nan 0.000 0.509 244 I N 1.005 121.755 120.570 0.299 0.000 2.433 244 I HA 0.660 5.022 4.170 0.321 0.000 0.292 244 I C 0.239 176.526 176.117 0.283 0.000 1.001 244 I CA -0.848 60.559 61.300 0.177 0.000 1.119 244 I CB 2.075 40.009 38.000 -0.110 0.000 1.289 244 I HN 0.666 nan 8.210 nan 0.000 0.438 245 A N 7.244 130.288 122.820 0.372 0.000 2.386 245 A HA 0.839 5.351 4.320 0.321 0.000 0.311 245 A C -1.329 176.513 177.584 0.430 0.000 1.068 245 A CA -0.520 51.761 52.037 0.406 0.000 0.743 245 A CB 1.639 20.971 19.000 0.554 0.000 1.258 245 A HN 0.520 nan 8.150 nan 0.000 0.429 246 L N 1.788 123.173 121.223 0.269 0.000 2.333 246 L HA 0.509 5.041 4.340 0.321 0.000 0.280 246 L C 0.104 177.079 176.870 0.176 0.000 1.004 246 L CA -0.277 54.685 54.840 0.204 0.000 0.820 246 L CB 1.546 43.609 42.059 0.007 0.000 1.247 246 L HN 0.892 nan 8.230 nan 0.000 0.416 247 K N 3.760 124.236 120.400 0.128 0.000 2.240 247 K HA 0.457 4.969 4.320 0.321 0.000 0.271 247 K C -1.917 174.735 176.600 0.088 0.000 1.018 247 K CA -0.335 55.916 56.287 -0.059 0.000 0.874 247 K CB 1.004 33.286 32.500 -0.363 0.000 1.098 247 K HN 0.512 nan 8.250 nan 0.000 0.458 248 Y N 2.909 123.160 120.300 -0.081 0.000 2.521 248 Y HA 0.310 4.946 4.550 0.142 0.000 0.332 248 Y C 0.310 176.151 175.900 -0.098 0.000 1.121 248 Y CA 0.553 58.611 58.100 -0.072 0.000 1.037 248 Y CB 1.778 40.197 38.460 -0.068 0.000 1.330 248 Y HN 0.921 nan 8.280 nan 0.000 0.452 249 G N 3.956 112.626 108.800 -0.217 0.000 2.611 249 G HA2 -0.351 3.802 3.960 0.321 0.000 0.301 249 G HA3 -0.351 3.802 3.960 0.321 0.000 0.301 249 G C 0.446 175.268 174.900 -0.130 0.000 1.233 249 G CA 0.638 45.652 45.100 -0.143 0.000 0.993 249 G HN 0.800 nan 8.290 nan 0.000 0.553 250 R N 1.365 121.798 120.500 -0.112 0.000 2.363 250 R HA 0.253 4.785 4.340 0.321 0.000 0.236 250 R C 0.762 177.014 176.300 -0.081 0.000 0.966 250 R CA 1.105 57.139 56.100 -0.110 0.000 1.100 250 R CB -0.170 30.054 30.300 -0.126 0.000 1.125 250 R HN 0.716 nan 8.270 nan 0.000 0.514 251 K N -0.733 119.628 120.400 -0.065 0.000 2.575 251 K HA 0.350 4.863 4.320 0.321 0.000 0.279 251 K C -1.234 175.351 176.600 -0.024 0.000 0.969 251 K CA -0.792 55.470 56.287 -0.043 0.000 0.868 251 K CB 1.419 33.887 32.500 -0.053 0.000 1.457 251 K HN -0.146 nan 8.250 nan 0.000 0.426 252 I N 1.681 122.258 120.570 0.011 0.000 2.354 252 I HA 0.337 4.700 4.170 0.321 0.000 0.292 252 I C -1.269 174.941 176.117 0.155 0.000 0.989 252 I CA -0.620 60.707 61.300 0.045 0.000 1.188 252 I CB 1.186 39.205 38.000 0.030 0.000 1.342 252 I HN 0.617 nan 8.210 nan 0.000 0.457 253 W N 8.815 130.093 121.300 -0.036 0.000 2.417 253 W HA 0.341 5.184 4.660 0.304 0.000 0.315 253 W C -1.153 175.387 176.519 0.036 0.000 1.045 253 W CA -1.729 55.568 57.345 -0.080 0.000 1.221 253 W CB 1.161 30.567 29.460 -0.090 0.000 1.309 253 W HN 0.245 nan 8.180 nan 0.000 0.453 254 F N 8.457 128.423 119.950 0.028 0.000 2.439 254 F HA 0.215 4.933 4.527 0.319 0.000 0.356 254 F C 0.714 176.337 175.800 -0.295 0.000 1.161 254 F CA -0.112 57.843 58.000 -0.075 0.000 1.151 254 F CB 0.606 39.575 39.000 -0.052 0.000 1.222 254 F HN 0.474 nan 8.300 nan 0.000 0.558 255 M N 4.361 123.549 119.600 -0.687 0.000 2.657 255 M HA 0.139 4.812 4.480 0.321 0.000 0.262 255 M C -0.891 174.768 176.300 -1.068 0.000 1.213 255 M CA 0.717 55.385 55.300 -1.054 0.000 1.182 255 M CB 0.440 32.453 32.600 -0.978 0.000 1.303 255 M HN 0.378 nan 8.290 nan 0.000 0.501 256 Y N -0.637 119.434 120.300 -0.382 0.000 2.553 256 Y HA 0.726 5.466 4.550 0.316 0.000 0.347 256 Y C -0.512 175.462 175.900 0.122 0.000 1.019 256 Y CA -1.461 56.580 58.100 -0.098 0.000 1.032 256 Y CB 1.560 40.045 38.460 0.042 0.000 1.284 256 Y HN -0.034 nan 8.280 nan 0.000 0.466 257 A N 0.611 123.692 122.820 0.435 0.000 2.566 257 A HA 0.975 5.488 4.320 0.321 0.000 0.292 257 A C -0.797 177.014 177.584 0.378 0.000 1.112 257 A CA -0.360 51.959 52.037 0.470 0.000 0.707 257 A CB 1.774 21.040 19.000 0.443 0.000 1.302 257 A HN 1.123 nan 8.150 nan 0.000 0.409 258 G N -0.370 108.570 108.800 0.232 0.000 2.718 258 G HA2 0.724 4.877 3.960 0.321 0.000 0.295 258 G HA3 0.724 4.877 3.960 0.321 0.000 0.295 258 G C -0.955 173.961 174.900 0.028 0.000 1.421 258 G CA 0.210 45.343 45.100 0.056 0.000 0.902 258 G HN 1.902 nan 8.290 nan 0.000 0.501 259 S N 1.295 116.981 115.700 -0.024 0.000 2.562 259 S HA 0.622 5.284 4.470 0.321 0.000 0.274 259 S C -0.157 174.407 174.600 -0.060 0.000 1.160 259 S CA -0.942 57.243 58.200 -0.024 0.000 0.933 259 S CB 1.645 64.837 63.200 -0.014 0.000 1.100 259 S HN 0.575 nan 8.310 nan 0.000 0.468 260 M N 2.375 121.945 119.600 -0.050 0.000 2.043 260 M HA 0.353 5.026 4.480 0.321 0.000 0.272 260 M C 0.162 176.421 176.300 -0.069 0.000 1.279 260 M CA 0.217 55.479 55.300 -0.063 0.000 1.109 260 M CB -0.293 32.285 32.600 -0.038 0.000 1.377 260 M HN 0.721 nan 8.290 nan 0.000 0.469 261 D N -0.253 120.102 120.400 -0.076 0.000 2.348 261 D HA 0.581 5.414 4.640 0.321 0.000 0.249 261 D C 0.813 177.077 176.300 -0.060 0.000 1.110 261 D CA 0.581 54.532 54.000 -0.083 0.000 0.967 261 D CB 0.898 41.645 40.800 -0.089 0.000 1.139 261 D HN 0.760 nan 8.370 nan 0.000 0.466 262 G N 1.227 109.986 108.800 -0.068 0.000 2.542 262 G HA2 -0.235 3.918 3.960 0.321 0.000 0.235 262 G HA3 -0.235 3.918 3.960 0.321 0.000 0.235 262 G C -0.372 174.483 174.900 -0.074 0.000 1.286 262 G CA -0.702 44.361 45.100 -0.062 0.000 0.904 262 G HN 0.557 nan 8.290 nan 0.000 0.577 263 N N 1.927 120.582 118.700 -0.075 0.000 2.416 263 N HA 0.267 5.199 4.740 0.321 0.000 0.265 263 N C 1.280 176.783 175.510 -0.012 0.000 1.195 263 N CA 0.999 53.961 53.050 -0.147 0.000 0.943 263 N CB 0.927 39.268 38.487 -0.243 0.000 1.115 263 N HN 0.944 nan 8.380 nan 0.000 0.481 264 T N -1.345 113.189 114.554 -0.034 0.000 3.085 264 T HA 0.073 4.616 4.350 0.321 0.000 0.264 264 T C 0.219 175.060 174.700 0.235 0.000 1.019 264 T CA -0.399 61.768 62.100 0.112 0.000 0.910 264 T CB -0.429 68.454 68.868 0.024 0.000 1.059 264 T HN 0.466 nan 8.240 nan 0.000 0.542 265 Y N 0.899 121.174 120.300 -0.040 0.000 3.396 265 Y HA -0.315 4.427 4.550 0.321 0.000 0.214 265 Y C 0.305 176.300 175.900 0.158 0.000 1.203 265 Y CA 0.325 58.452 58.100 0.044 0.000 1.401 265 Y CB -3.122 35.364 38.460 0.044 0.000 1.409 265 Y HN 0.483 nan 8.280 nan 0.000 0.594 266 Y N -4.088 116.291 120.300 0.130 0.000 4.177 266 Y HA -0.358 4.384 4.550 0.320 0.000 0.227 266 Y C 1.805 177.827 175.900 0.205 0.000 1.154 266 Y CA 0.458 58.660 58.100 0.170 0.000 1.887 266 Y CB -1.508 36.955 38.460 0.006 0.000 1.594 266 Y HN 0.466 nan 8.280 nan 0.000 0.668 267 A N -0.683 122.276 122.820 0.233 0.000 1.986 267 A HA -0.169 4.344 4.320 0.321 0.000 0.220 267 A C -0.152 177.530 177.584 0.164 0.000 1.171 267 A CA 1.947 54.062 52.037 0.130 0.000 0.640 267 A CB -1.287 17.764 19.000 0.085 0.000 0.811 267 A HN 0.418 nan 8.150 nan 0.000 0.451 268 P HA -0.157 nan 4.420 nan 0.000 0.218 268 P C 0.791 178.255 177.300 0.274 0.000 1.148 268 P CA 1.118 64.329 63.100 0.184 0.000 0.822 268 P CB -0.167 31.583 31.700 0.082 0.000 0.784 269 Y N -0.710 119.789 120.300 0.333 0.000 2.263 269 Y HA -0.072 4.672 4.550 0.322 0.000 0.292 269 Y C 2.551 178.551 175.900 0.167 0.000 1.130 269 Y CA 0.976 59.295 58.100 0.365 0.000 1.179 269 Y CB -0.984 37.688 38.460 0.353 0.000 0.998 269 Y HN -0.103 nan 8.280 nan 0.000 0.532 270 A N -0.340 122.584 122.820 0.173 0.000 1.902 270 A HA -0.151 4.362 4.320 0.321 0.000 0.217 270 A C 2.323 179.962 177.584 0.091 0.000 1.181 270 A CA 1.879 53.887 52.037 -0.049 0.000 0.623 270 A CB -1.164 17.539 19.000 -0.496 0.000 0.818 270 A HN 0.243 nan 8.150 nan 0.000 0.443 271 V N -0.043 119.890 119.914 0.033 0.000 2.295 271 V HA -0.272 4.041 4.120 0.321 0.000 0.246 271 V C 2.766 178.729 176.094 -0.218 0.000 1.049 271 V CA 2.069 64.355 62.300 -0.025 0.000 1.024 271 V CB -0.776 31.041 31.823 -0.011 0.000 0.648 271 V HN 0.527 nan 8.190 nan 0.000 0.447 272 Q N -0.240 119.370 119.800 -0.317 0.000 2.096 272 Q HA -0.190 4.343 4.340 0.321 0.000 0.204 272 Q C 2.609 178.315 176.000 -0.490 0.000 0.982 272 Q CA 2.103 57.527 55.803 -0.632 0.000 0.850 272 Q CB -0.901 27.082 28.738 -1.258 0.000 0.901 272 Q HN 0.630 nan 8.270 nan 0.000 0.422 273 S N 0.343 115.945 115.700 -0.164 0.000 2.383 273 S HA -0.158 4.504 4.470 0.321 0.000 0.229 273 S C 1.651 176.238 174.600 -0.021 0.000 1.030 273 S CA 1.076 59.286 58.200 0.017 0.000 1.002 273 S CB 0.106 63.485 63.200 0.299 0.000 0.829 273 S HN 0.256 nan 8.310 nan 0.000 0.467 274 E N 0.590 120.806 120.200 0.025 0.000 2.158 274 E HA 0.025 4.568 4.350 0.321 0.000 0.191 274 E C 2.042 178.620 176.600 -0.038 0.000 0.982 274 E CA 0.704 57.168 56.400 0.108 0.000 0.823 274 E CB -0.291 29.612 29.700 0.338 0.000 0.766 274 E HN 0.629 nan 8.360 nan 0.000 0.468 275 M N -0.000 119.313 119.600 -0.478 0.000 2.175 275 M HA -0.063 4.609 4.480 0.321 0.000 0.264 275 M C 2.298 178.362 176.300 -0.393 0.000 1.063 275 M CA 1.109 56.074 55.300 -0.559 0.000 1.119 275 M CB -0.205 32.037 32.600 -0.597 0.000 1.377 275 M HN 0.041 nan 8.290 nan 0.000 0.415 276 I N -0.175 120.026 120.570 -0.616 0.000 2.315 276 I HA -0.271 4.092 4.170 0.321 0.000 0.248 276 I C 2.572 178.586 176.117 -0.172 0.000 1.117 276 I CA 1.082 62.045 61.300 -0.561 0.000 1.404 276 I CB -0.363 37.374 38.000 -0.439 0.000 1.071 276 I HN 0.304 nan 8.210 nan 0.000 0.419 277 Q N 0.491 120.262 119.800 -0.048 0.000 2.124 277 Q HA -0.260 4.273 4.340 0.321 0.000 0.202 277 Q C 1.877 177.984 176.000 0.179 0.000 0.977 277 Q CA 1.787 57.625 55.803 0.058 0.000 0.850 277 Q CB -0.456 28.332 28.738 0.084 0.000 0.901 277 Q HN 0.568 nan 8.270 nan 0.000 0.429 278 W N 0.297 121.615 121.300 0.030 0.000 2.363 278 W HA -0.022 4.825 4.660 0.311 0.000 0.296 278 W C 1.948 178.505 176.519 0.063 0.000 1.212 278 W CA 1.977 59.384 57.345 0.103 0.000 1.260 278 W CB -0.897 28.711 29.460 0.246 0.000 1.131 278 W HN 0.194 nan 8.180 nan 0.000 0.530 279 A N 0.311 123.130 122.820 -0.001 0.000 1.902 279 A HA -0.160 4.353 4.320 0.321 0.000 0.217 279 A C 2.245 179.792 177.584 -0.061 0.000 1.181 279 A CA 1.859 53.818 52.037 -0.130 0.000 0.623 279 A CB -1.029 17.934 19.000 -0.062 0.000 0.818 279 A HN 0.336 nan 8.150 nan 0.000 0.443 280 L N -0.423 120.792 121.223 -0.013 0.000 1.994 280 L HA -0.190 4.342 4.340 0.321 0.000 0.208 280 L C 2.080 178.965 176.870 0.025 0.000 1.071 280 L CA 1.518 56.358 54.840 0.001 0.000 0.745 280 L CB -0.717 41.343 42.059 0.001 0.000 0.892 280 L HN 0.307 nan 8.230 nan 0.000 0.431 281 D N -0.572 119.872 120.400 0.073 0.000 2.221 281 D HA -0.154 4.679 4.640 0.321 0.000 0.204 281 D C 1.948 178.295 176.300 0.079 0.000 0.982 281 D CA 1.905 55.964 54.000 0.098 0.000 0.857 281 D CB -0.177 40.728 40.800 0.175 0.000 0.934 281 D HN 0.423 nan 8.370 nan 0.000 0.475 282 T N -2.482 112.095 114.554 0.038 0.000 3.105 282 T HA 0.045 4.587 4.350 0.321 0.000 0.253 282 T C 0.476 175.149 174.700 -0.045 0.000 1.047 282 T CA -0.389 61.706 62.100 -0.009 0.000 0.944 282 T CB 0.004 68.813 68.868 -0.098 0.000 1.016 282 T HN -0.070 nan 8.240 nan 0.000 0.544 283 N N 1.272 119.953 118.700 -0.032 0.000 2.735 283 N HA -0.122 4.810 4.740 0.321 0.000 0.248 283 N C -0.717 174.760 175.510 -0.056 0.000 1.083 283 N CA 1.041 54.071 53.050 -0.034 0.000 0.703 283 N CB -2.001 36.470 38.487 -0.027 0.000 1.005 283 N HN 0.518 nan 8.380 nan 0.000 0.550 284 T N 0.430 114.938 114.554 -0.077 0.000 2.884 284 T HA 0.107 4.649 4.350 0.321 0.000 0.298 284 T C 1.248 175.922 174.700 -0.045 0.000 0.998 284 T CA -0.459 61.589 62.100 -0.087 0.000 1.124 284 T CB 1.246 70.035 68.868 -0.132 0.000 0.931 284 T HN 0.014 nan 8.240 nan 0.000 0.531 285 D N 1.594 121.967 120.400 -0.046 0.000 2.144 285 D HA 0.032 4.864 4.640 0.321 0.000 0.200 285 D C 0.517 176.820 176.300 0.006 0.000 0.978 285 D CA 1.235 55.220 54.000 -0.025 0.000 0.833 285 D CB 0.142 40.914 40.800 -0.048 0.000 0.961 285 D HN 0.406 nan 8.370 nan 0.000 0.470 286 L N -0.921 120.305 121.223 0.006 0.000 2.388 286 L HA 0.375 4.908 4.340 0.321 0.000 0.264 286 L C -1.195 175.733 176.870 0.097 0.000 0.998 286 L CA -1.203 53.663 54.840 0.044 0.000 0.817 286 L CB 2.308 44.372 42.059 0.008 0.000 1.338 286 L HN -0.188 nan 8.230 nan 0.000 0.414 287 Y N 1.671 121.977 120.300 0.009 0.000 2.376 287 Y HA 0.366 5.108 4.550 0.319 0.000 0.326 287 Y C -0.804 175.140 175.900 0.073 0.000 0.970 287 Y CA -1.060 57.057 58.100 0.029 0.000 1.248 287 Y CB 1.171 39.640 38.460 0.014 0.000 1.117 287 Y HN 0.492 nan 8.280 nan 0.000 0.476 288 D N 5.545 125.719 120.400 -0.378 0.000 2.380 288 D HA 0.175 5.007 4.640 0.321 0.000 0.230 288 D C 0.016 176.173 176.300 -0.239 0.000 1.154 288 D CA -0.064 53.792 54.000 -0.241 0.000 0.859 288 D CB 1.055 41.723 40.800 -0.220 0.000 1.045 288 D HN 0.678 nan 8.370 nan 0.000 0.495 289 L N 3.146 124.296 121.223 -0.121 0.000 2.599 289 L HA 0.344 4.877 4.340 0.321 0.000 0.230 289 L C 1.483 178.538 176.870 0.308 0.000 1.141 289 L CA 0.660 55.584 54.840 0.141 0.000 0.877 289 L CB -0.662 41.504 42.059 0.179 0.000 1.009 289 L HN 0.741 nan 8.230 nan 0.000 0.447 290 G N -1.491 107.443 108.800 0.223 0.000 2.610 290 G HA2 0.057 4.210 3.960 0.321 0.000 0.304 290 G HA3 0.057 4.210 3.960 0.321 0.000 0.304 290 G C 0.021 175.007 174.900 0.144 0.000 1.309 290 G CA -0.754 44.489 45.100 0.239 0.000 0.906 290 G HN 0.404 nan 8.290 nan 0.000 0.521 291 G N -0.885 107.993 108.800 0.131 0.000 2.502 291 G HA2 0.870 5.022 3.960 0.321 0.000 0.305 291 G HA3 0.870 5.022 3.960 0.321 0.000 0.305 291 G C 0.139 175.105 174.900 0.109 0.000 1.190 291 G CA -0.102 45.053 45.100 0.091 0.000 0.933 291 G HN 1.786 nan 8.290 nan 0.000 0.503 292 I N -3.210 117.418 120.570 0.096 0.000 2.865 292 I HA 0.563 4.925 4.170 0.321 0.000 0.302 292 I C -0.007 176.149 176.117 0.065 0.000 1.140 292 I CA -1.019 60.352 61.300 0.119 0.000 1.021 292 I CB 2.688 40.805 38.000 0.195 0.000 1.233 292 I HN 0.325 nan 8.210 nan 0.000 0.427 293 E N 2.031 122.263 120.200 0.054 0.000 2.400 293 E HA 0.126 4.669 4.350 0.321 0.000 0.195 293 E C -0.259 176.334 176.600 -0.011 0.000 1.012 293 E CA 0.530 56.941 56.400 0.020 0.000 0.875 293 E CB 0.477 30.188 29.700 0.019 0.000 0.859 293 E HN 0.766 nan 8.360 nan 0.000 0.498 294 S N -0.343 115.342 115.700 -0.026 0.000 2.570 294 S HA 0.165 4.827 4.470 0.321 0.000 0.286 294 S C -0.497 173.951 174.600 -0.253 0.000 1.143 294 S CA -0.955 57.183 58.200 -0.104 0.000 0.921 294 S CB 1.427 64.572 63.200 -0.091 0.000 1.108 294 S HN 0.049 nan 8.310 nan 0.000 0.456 295 E N 1.963 121.941 120.200 -0.370 0.000 2.467 295 E HA 0.289 4.831 4.350 0.321 0.000 0.321 295 E C -0.278 175.726 176.600 -0.994 0.000 1.388 295 E CA 0.004 55.888 56.400 -0.861 0.000 1.508 295 E CB -0.274 29.168 29.700 -0.430 0.000 1.250 295 E HN 0.538 nan 8.360 nan 0.000 0.500 296 S N 0.523 115.694 115.700 -0.882 0.000 2.569 296 S HA 0.190 4.852 4.470 0.321 0.000 0.280 296 S C 0.810 175.345 174.600 -0.108 0.000 1.111 296 S CA -0.261 57.692 58.200 -0.412 0.000 0.887 296 S CB 1.641 64.727 63.200 -0.191 0.000 1.095 296 S HN 0.388 nan 8.310 nan 0.000 0.476 297 T N -0.173 114.400 114.554 0.032 0.000 3.163 297 T HA 0.075 4.617 4.350 0.321 0.000 0.260 297 T C 0.421 175.187 174.700 0.110 0.000 1.156 297 T CA 0.755 62.946 62.100 0.152 0.000 1.072 297 T CB -0.361 68.572 68.868 0.109 0.000 0.937 297 T HN 0.580 nan 8.240 nan 0.000 0.528 298 D N 1.223 121.659 120.400 0.059 0.000 2.349 298 D HA 0.049 4.882 4.640 0.321 0.000 0.215 298 D C 0.083 176.423 176.300 0.067 0.000 1.016 298 D CA 0.294 54.324 54.000 0.050 0.000 0.870 298 D CB 0.130 40.941 40.800 0.017 0.000 0.917 298 D HN 0.469 nan 8.370 nan 0.000 0.524 299 D N 0.598 121.060 120.400 0.103 0.000 2.349 299 D HA 0.029 4.862 4.640 0.321 0.000 0.232 299 D C 1.326 177.737 176.300 0.185 0.000 1.071 299 D CA -0.246 53.831 54.000 0.127 0.000 0.832 299 D CB 1.514 42.392 40.800 0.129 0.000 1.086 299 D HN -0.139 nan 8.370 nan 0.000 0.504 300 S N 3.796 119.579 115.700 0.138 0.000 2.423 300 S HA -0.113 4.550 4.470 0.321 0.000 0.231 300 S C 2.019 176.730 174.600 0.186 0.000 1.014 300 S CA 0.308 58.598 58.200 0.149 0.000 0.965 300 S CB -0.154 63.107 63.200 0.100 0.000 0.785 300 S HN 0.601 nan 8.310 nan 0.000 0.495 301 L N -0.489 120.840 121.223 0.177 0.000 2.044 301 L HA -0.003 4.530 4.340 0.321 0.000 0.205 301 L C 2.620 179.659 176.870 0.282 0.000 1.075 301 L CA 1.809 56.776 54.840 0.212 0.000 0.747 301 L CB -0.582 41.575 42.059 0.162 0.000 0.903 301 L HN 0.397 nan 8.230 nan 0.000 0.435 302 Y N 0.302 120.693 120.300 0.152 0.000 2.128 302 Y HA -0.254 4.488 4.550 0.320 0.000 0.284 302 Y C 2.340 178.356 175.900 0.193 0.000 1.154 302 Y CA 1.717 59.905 58.100 0.146 0.000 1.149 302 Y CB -0.557 37.948 38.460 0.074 0.000 0.976 302 Y HN -0.145 nan 8.280 nan 0.000 0.505 303 V N 0.394 120.378 119.914 0.116 0.000 2.231 303 V HA -0.350 3.962 4.120 0.321 0.000 0.248 303 V C 2.222 178.376 176.094 0.100 0.000 1.054 303 V CA 2.301 64.642 62.300 0.069 0.000 1.015 303 V CB -1.198 30.735 31.823 0.183 0.000 0.638 303 V HN 0.541 nan 8.190 nan 0.000 0.444 304 F N 1.265 121.249 119.950 0.056 0.000 2.026 304 F HA -0.225 4.493 4.527 0.319 0.000 0.296 304 F C 2.480 178.332 175.800 0.087 0.000 1.133 304 F CA 2.161 60.197 58.000 0.060 0.000 1.188 304 F CB -0.455 38.580 39.000 0.058 0.000 0.968 304 F HN 0.007 nan 8.300 nan 0.000 0.476 305 K N -1.148 119.335 120.400 0.137 0.000 2.211 305 K HA -0.266 4.247 4.320 0.321 0.000 0.204 305 K C 1.975 178.566 176.600 -0.016 0.000 1.047 305 K CA 1.573 57.903 56.287 0.071 0.000 0.935 305 K CB -0.583 32.042 32.500 0.210 0.000 0.728 305 K HN 0.418 nan 8.250 nan 0.000 0.452 306 H N 0.689 119.603 119.070 -0.261 0.000 2.491 306 H HA -0.034 4.715 4.556 0.321 0.000 0.290 306 H C 1.641 176.840 175.328 -0.215 0.000 1.050 306 H CA 0.840 56.691 56.048 -0.329 0.000 1.309 306 H CB 0.019 29.386 29.762 -0.659 0.000 1.392 306 H HN -0.111 nan 8.280 nan 0.000 0.554 307 V N -0.239 119.487 119.914 -0.313 0.000 2.332 307 V HA -0.246 4.067 4.120 0.321 0.000 0.248 307 V C 1.598 177.262 176.094 -0.717 0.000 1.055 307 V CA 1.960 63.936 62.300 -0.539 0.000 1.038 307 V CB -0.578 30.827 31.823 -0.697 0.000 0.651 307 V HN 0.391 nan 8.190 nan 0.000 0.450 308 F N -1.369 118.403 119.950 -0.296 0.000 2.746 308 F HA 0.303 5.024 4.527 0.324 0.000 0.297 308 F C 0.594 176.480 175.800 0.143 0.000 1.113 308 F CA 0.205 58.144 58.000 -0.102 0.000 1.367 308 F CB 0.336 39.246 39.000 -0.150 0.000 1.111 308 F HN -0.150 nan 8.300 nan 0.000 0.590 309 V N 1.477 121.460 119.914 0.114 0.000 2.398 309 V HA 0.229 4.542 4.120 0.321 0.000 0.282 309 V C 0.503 176.554 176.094 -0.072 0.000 1.014 309 V CA -0.836 61.518 62.300 0.089 0.000 0.838 309 V CB 1.460 33.360 31.823 0.128 0.000 1.018 309 V HN -0.015 nan 8.190 nan 0.000 0.432 310 K N 0.648 121.012 120.400 -0.061 0.000 2.305 310 K HA 0.146 4.659 4.320 0.321 0.000 0.199 310 K C 0.488 177.134 176.600 0.078 0.000 1.047 310 K CA 0.274 56.495 56.287 -0.110 0.000 0.976 310 K CB 0.168 32.639 32.500 -0.048 0.000 0.765 310 K HN 0.566 nan 8.250 nan 0.000 0.474 311 D N 1.151 121.607 120.400 0.093 0.000 2.368 311 D HA 0.129 4.961 4.640 0.321 0.000 0.240 311 D C 0.095 176.486 176.300 0.151 0.000 1.169 311 D CA 0.080 54.147 54.000 0.111 0.000 0.906 311 D CB 0.684 41.538 40.800 0.090 0.000 1.187 311 D HN 0.058 nan 8.370 nan 0.000 0.435 312 A N 1.763 124.663 122.820 0.133 0.000 2.425 312 A HA 0.364 4.877 4.320 0.321 0.000 0.242 312 A C -2.086 175.567 177.584 0.114 0.000 1.077 312 A CA -0.810 51.310 52.037 0.138 0.000 0.781 312 A CB -0.441 18.616 19.000 0.094 0.000 1.020 312 A HN 0.328 nan 8.150 nan 0.000 0.494 313 P HA 0.177 nan 4.420 nan 0.000 0.269 313 P C -0.438 176.856 177.300 -0.011 0.000 1.209 313 P CA 0.036 63.172 63.100 0.061 0.000 0.776 313 P CB 0.430 32.171 31.700 0.068 0.000 0.876 314 R N 1.831 122.281 120.500 -0.084 0.000 2.438 314 R HA 0.222 4.755 4.340 0.321 0.000 0.287 314 R C 0.363 176.484 176.300 -0.297 0.000 1.077 314 R CA -0.187 55.828 56.100 -0.141 0.000 1.034 314 R CB 0.623 30.835 30.300 -0.147 0.000 0.993 314 R HN 0.524 nan 8.270 nan 0.000 0.459 315 E N 3.416 123.531 120.200 -0.142 0.000 2.129 315 E HA 0.168 4.711 4.350 0.321 0.000 0.268 315 E C -0.979 175.672 176.600 0.085 0.000 0.900 315 E CA -0.401 55.942 56.400 -0.096 0.000 0.755 315 E CB 0.817 30.530 29.700 0.022 0.000 1.117 315 E HN 0.462 nan 8.360 nan 0.000 0.410 316 Y N 2.762 123.122 120.300 0.100 0.000 2.326 316 Y HA 0.084 4.829 4.550 0.324 0.000 0.324 316 Y C 1.474 177.487 175.900 0.188 0.000 1.291 316 Y CA -1.044 57.127 58.100 0.119 0.000 1.348 316 Y CB 0.799 39.297 38.460 0.062 0.000 1.294 316 Y HN 0.570 nan 8.280 nan 0.000 0.525 317 I N 1.257 122.062 120.570 0.391 0.000 2.567 317 I HA -0.045 4.317 4.170 0.321 0.000 0.257 317 I C 1.053 177.299 176.117 0.214 0.000 1.184 317 I CA 1.783 63.280 61.300 0.328 0.000 1.451 317 I CB -1.038 37.087 38.000 0.208 0.000 1.089 317 I HN 0.922 nan 8.210 nan 0.000 0.441 318 G N 0.040 108.949 108.800 0.183 0.000 2.508 318 G HA2 -0.219 3.933 3.960 0.321 0.000 0.220 318 G HA3 -0.219 3.933 3.960 0.321 0.000 0.220 318 G C -0.389 174.541 174.900 0.051 0.000 1.287 318 G CA -0.155 45.014 45.100 0.116 0.000 0.916 318 G HN 0.409 nan 8.290 nan 0.000 0.574 319 E N 0.048 120.268 120.200 0.034 0.000 2.229 319 E HA 0.510 5.053 4.350 0.321 0.000 0.283 319 E C -0.220 176.299 176.600 -0.135 0.000 1.030 319 E CA -0.239 56.157 56.400 -0.006 0.000 0.836 319 E CB 1.422 31.170 29.700 0.080 0.000 1.068 319 E HN 0.424 nan 8.360 nan 0.000 0.401 320 I N 3.343 123.687 120.570 -0.377 0.000 2.328 320 I HA 0.177 4.540 4.170 0.321 0.000 0.287 320 I C -0.625 175.124 176.117 -0.613 0.000 1.012 320 I CA -0.670 60.257 61.300 -0.622 0.000 1.195 320 I CB 1.040 38.346 38.000 -1.157 0.000 1.350 320 I HN 0.285 nan 8.210 nan 0.000 0.464 321 D N 5.915 126.188 120.400 -0.212 0.000 2.303 321 D HA 0.203 5.036 4.640 0.321 0.000 0.236 321 D C -0.206 176.113 176.300 0.032 0.000 1.068 321 D CA -0.575 53.390 54.000 -0.058 0.000 0.830 321 D CB 1.910 42.752 40.800 0.070 0.000 1.109 321 D HN 0.180 nan 8.370 nan 0.000 0.496 322 K N 2.334 122.809 120.400 0.125 0.000 2.250 322 K HA 0.253 4.766 4.320 0.321 0.000 0.280 322 K C -1.058 175.523 176.600 -0.031 0.000 1.098 322 K CA -0.523 55.853 56.287 0.149 0.000 0.916 322 K CB 0.167 32.847 32.500 0.300 0.000 1.209 322 K HN 0.100 nan 8.250 nan 0.000 0.461 323 V N 7.283 127.098 119.914 -0.166 0.000 2.479 323 V HA 0.034 4.347 4.120 0.321 0.000 0.281 323 V C 1.159 177.204 176.094 -0.083 0.000 1.031 323 V CA 0.160 62.316 62.300 -0.239 0.000 1.038 323 V CB 0.446 32.022 31.823 -0.412 0.000 0.981 323 V HN 0.780 nan 8.190 nan 0.000 0.478 324 L N 2.180 123.401 121.223 -0.002 0.000 2.445 324 L HA 0.365 4.898 4.340 0.321 0.000 0.207 324 L C 0.798 177.718 176.870 0.083 0.000 1.053 324 L CA 0.406 55.269 54.840 0.039 0.000 0.841 324 L CB 0.265 42.356 42.059 0.053 0.000 1.074 324 L HN 0.570 nan 8.230 nan 0.000 0.479 325 D N 1.010 121.510 120.400 0.168 0.000 2.462 325 D HA 0.163 4.996 4.640 0.321 0.000 0.249 325 D C -1.793 174.640 176.300 0.222 0.000 1.117 325 D CA -2.001 52.110 54.000 0.186 0.000 0.900 325 D CB 1.681 42.620 40.800 0.233 0.000 1.039 325 D HN -0.072 nan 8.370 nan 0.000 0.516 326 P HA -0.183 nan 4.420 nan 0.000 0.216 326 P C 1.211 178.616 177.300 0.174 0.000 1.150 326 P CA 0.958 64.152 63.100 0.157 0.000 0.837 326 P CB 0.710 32.457 31.700 0.079 0.000 0.786 327 E N -0.085 120.184 120.200 0.114 0.000 2.047 327 E HA -0.105 4.437 4.350 0.321 0.000 0.191 327 E C 2.054 178.686 176.600 0.054 0.000 0.987 327 E CA 1.065 57.508 56.400 0.072 0.000 0.799 327 E CB -0.250 29.476 29.700 0.043 0.000 0.752 327 E HN -0.053 nan 8.360 nan 0.000 0.449 328 V N 0.690 120.634 119.914 0.051 0.000 2.427 328 V HA -0.243 4.069 4.120 0.321 0.000 0.248 328 V C 2.118 178.147 176.094 -0.109 0.000 1.051 328 V CA 1.910 64.166 62.300 -0.072 0.000 1.048 328 V CB -0.735 31.022 31.823 -0.111 0.000 0.666 328 V HN 0.409 nan 8.190 nan 0.000 0.456 329 Y N 1.634 121.961 120.300 0.045 0.000 2.114 329 Y HA -0.304 4.438 4.550 0.320 0.000 0.282 329 Y C 2.403 178.343 175.900 0.066 0.000 1.165 329 Y CA 1.765 59.983 58.100 0.197 0.000 1.148 329 Y CB -0.562 38.064 38.460 0.276 0.000 0.972 329 Y HN 0.163 nan 8.280 nan 0.000 0.504 330 A N -0.028 122.840 122.820 0.080 0.000 1.972 330 A HA -0.175 4.338 4.320 0.321 0.000 0.219 330 A C 2.043 179.563 177.584 -0.107 0.000 1.169 330 A CA 1.803 53.826 52.037 -0.023 0.000 0.635 330 A CB -0.608 18.424 19.000 0.053 0.000 0.810 330 A HN 0.671 nan 8.150 nan 0.000 0.446 331 E N -0.293 119.842 120.200 -0.108 0.000 2.072 331 E HA -0.035 4.508 4.350 0.321 0.000 0.190 331 E C 1.515 178.018 176.600 -0.162 0.000 0.982 331 E CA 1.019 57.348 56.400 -0.119 0.000 0.803 331 E CB -0.174 29.458 29.700 -0.114 0.000 0.755 331 E HN 0.614 nan 8.360 nan 0.000 0.453 332 L N 0.504 121.579 121.223 -0.247 0.000 2.585 332 L HA 0.146 4.679 4.340 0.321 0.000 0.226 332 L C -0.054 176.683 176.870 -0.222 0.000 1.113 332 L CA -0.078 54.614 54.840 -0.246 0.000 0.876 332 L CB 0.873 42.702 42.059 -0.385 0.000 1.072 332 L HN -0.117 nan 8.230 nan 0.000 0.468 333 V N 0.338 120.050 119.914 -0.338 0.000 2.524 333 V HA 0.391 4.704 4.120 0.321 0.000 0.297 333 V C -0.420 175.437 176.094 -0.394 0.000 1.035 333 V CA -0.768 61.288 62.300 -0.407 0.000 0.867 333 V CB 1.959 33.325 31.823 -0.761 0.000 1.004 333 V HN 0.116 nan 8.190 nan 0.000 0.426 334 K N 2.004 122.166 120.400 -0.397 0.000 2.439 334 K HA 0.657 5.170 4.320 0.321 0.000 0.260 334 K C -1.341 174.999 176.600 -0.433 0.000 1.032 334 K CA -1.069 54.959 56.287 -0.431 0.000 0.882 334 K CB 2.106 34.275 32.500 -0.552 0.000 1.420 334 K HN 0.599 nan 8.250 nan 0.000 0.455 335 D N 0.000 120.229 120.400 -0.284 0.000 6.856 335 D HA 0.000 4.833 4.640 0.321 0.000 0.175 335 D CA 0.000 53.908 54.000 -0.153 0.000 0.868 335 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 335 D HN 0.000 nan 8.370 nan 0.000 0.683