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 1o7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 I N -2.645 117.909 120.570 -0.027 0.000 3.067 2 I HA 0.813 4.981 4.170 -0.004 0.000 0.312 2 I C -0.657 175.425 176.117 -0.059 0.000 1.073 2 I CA -0.572 60.700 61.300 -0.045 0.000 1.016 2 I CB 2.536 40.489 38.000 -0.079 0.000 1.227 2 I HN 0.093 nan 8.210 nan 0.000 0.456 3 T N 2.801 117.338 114.554 -0.028 0.000 2.792 3 T HA 0.565 4.913 4.350 -0.004 0.000 0.280 3 T C -0.550 174.186 174.700 0.060 0.000 0.990 3 T CA -0.404 61.715 62.100 0.032 0.000 0.960 3 T CB 1.648 70.576 68.868 0.100 0.000 0.939 3 T HN 0.413 nan 8.240 nan 0.000 0.439 4 V N 4.162 124.124 119.914 0.081 0.000 2.409 4 V HA 0.338 4.456 4.120 -0.004 0.000 0.291 4 V C -0.981 175.336 176.094 0.371 0.000 1.020 4 V CA -1.036 61.358 62.300 0.157 0.000 0.848 4 V CB 0.965 32.781 31.823 -0.011 0.000 0.990 4 V HN 0.746 nan 8.190 nan 0.000 0.430 5 Y N 3.564 123.987 120.300 0.204 0.000 2.486 5 Y HA 0.278 4.826 4.550 -0.004 0.000 0.348 5 Y C 0.668 176.762 175.900 0.324 0.000 1.000 5 Y CA -0.734 57.529 58.100 0.273 0.000 1.253 5 Y CB 0.408 39.070 38.460 0.337 0.000 1.140 5 Y HN 0.713 nan 8.280 nan 0.000 0.526 6 N N 1.802 120.682 118.700 0.300 0.000 2.501 6 N HA 0.295 5.032 4.740 -0.004 0.000 0.245 6 N C 0.737 176.322 175.510 0.125 0.000 0.974 6 N CA -0.130 53.060 53.050 0.233 0.000 0.941 6 N CB 0.932 39.554 38.487 0.224 0.000 1.122 6 N HN 0.730 nan 8.380 nan 0.000 0.507 7 G N 1.972 110.794 108.800 0.036 0.000 3.088 7 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.217 7 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.217 7 G C 0.433 175.275 174.900 -0.097 0.000 1.159 7 G CA -0.024 45.077 45.100 0.002 0.000 0.760 7 G HN 0.559 nan 8.290 nan 0.000 0.550 8 Q N -0.008 119.686 119.800 -0.176 0.000 2.212 8 Q HA 0.256 4.594 4.340 -0.004 0.000 0.238 8 Q C 0.062 176.032 176.000 -0.050 0.000 0.955 8 Q CA -0.822 54.834 55.803 -0.245 0.000 0.906 8 Q CB 0.549 28.895 28.738 -0.653 0.000 1.215 8 Q HN 0.487 nan 8.270 nan 0.000 0.478 9 H N 2.835 121.811 119.070 -0.157 0.000 3.094 9 H HA -0.086 4.468 4.556 -0.004 0.000 0.320 9 H C 0.707 176.015 175.328 -0.032 0.000 1.000 9 H CA 0.132 56.119 56.048 -0.103 0.000 1.413 9 H CB 0.915 30.584 29.762 -0.156 0.000 1.405 9 H HN 0.621 nan 8.280 nan 0.000 0.586 10 K N 3.809 124.159 120.400 -0.084 0.000 2.063 10 K HA -0.200 4.117 4.320 -0.004 0.000 0.208 10 K C 1.818 178.258 176.600 -0.266 0.000 1.048 10 K CA 1.735 57.945 56.287 -0.129 0.000 0.928 10 K CB -0.082 32.400 32.500 -0.030 0.000 0.713 10 K HN 0.771 nan 8.250 nan 0.000 0.442 11 E N -0.308 119.526 120.200 -0.609 0.000 2.274 11 E HA -0.094 4.253 4.350 -0.004 0.000 0.194 11 E C 1.581 178.019 176.600 -0.269 0.000 0.996 11 E CA 0.602 56.776 56.400 -0.377 0.000 0.840 11 E CB 0.131 29.628 29.700 -0.339 0.000 0.772 11 E HN 0.285 nan 8.360 nan 0.000 0.491 12 A N 1.311 123.918 122.820 -0.356 0.000 1.843 12 A HA 0.079 4.397 4.320 -0.004 0.000 0.213 12 A C 2.435 180.055 177.584 0.060 0.000 1.202 12 A CA 1.276 53.261 52.037 -0.087 0.000 0.607 12 A CB -0.851 18.124 19.000 -0.043 0.000 0.847 12 A HN 0.357 nan 8.150 nan 0.000 0.445 13 A N -0.945 121.942 122.820 0.112 0.000 1.917 13 A HA -0.260 4.057 4.320 -0.004 0.000 0.219 13 A C 2.158 179.842 177.584 0.167 0.000 1.182 13 A CA 2.343 54.552 52.037 0.286 0.000 0.633 13 A CB -0.577 18.595 19.000 0.286 0.000 0.819 13 A HN 0.535 nan 8.150 nan 0.000 0.448 14 Q N -0.453 119.390 119.800 0.072 0.000 2.079 14 Q HA 0.010 4.348 4.340 -0.004 0.000 0.200 14 Q C 2.093 178.140 176.000 0.078 0.000 0.974 14 Q CA 2.026 57.864 55.803 0.058 0.000 0.840 14 Q CB -0.584 28.160 28.738 0.010 0.000 0.898 14 Q HN 0.580 nan 8.270 nan 0.000 0.430 15 A N -0.850 122.010 122.820 0.067 0.000 1.930 15 A HA -0.087 4.231 4.320 -0.004 0.000 0.217 15 A C 2.165 179.834 177.584 0.141 0.000 1.175 15 A CA 1.524 53.611 52.037 0.085 0.000 0.627 15 A CB -0.524 18.512 19.000 0.062 0.000 0.815 15 A HN 0.261 nan 8.150 nan 0.000 0.443 16 V N -0.430 119.584 119.914 0.165 0.000 2.591 16 V HA -0.121 3.996 4.120 -0.004 0.000 0.249 16 V C 2.925 179.219 176.094 0.334 0.000 1.053 16 V CA 1.549 63.983 62.300 0.224 0.000 1.068 16 V CB -0.997 30.906 31.823 0.133 0.000 0.689 16 V HN 0.585 nan 8.190 nan 0.000 0.462 17 A N 0.088 123.080 122.820 0.286 0.000 1.872 17 A HA -0.194 4.124 4.320 -0.004 0.000 0.214 17 A C 2.009 179.737 177.584 0.240 0.000 1.187 17 A CA 1.737 53.960 52.037 0.311 0.000 0.614 17 A CB -0.530 18.571 19.000 0.168 0.000 0.826 17 A HN 0.507 nan 8.150 nan 0.000 0.442 18 D N 0.344 120.841 120.400 0.161 0.000 2.144 18 D HA -0.076 4.562 4.640 -0.004 0.000 0.199 18 D C 2.172 178.540 176.300 0.114 0.000 0.984 18 D CA 1.449 55.512 54.000 0.105 0.000 0.834 18 D CB -0.377 40.469 40.800 0.076 0.000 0.955 18 D HN 0.435 nan 8.370 nan 0.000 0.465 19 A N 0.608 123.541 122.820 0.189 0.000 1.933 19 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 19 A C 2.018 179.672 177.584 0.117 0.000 1.175 19 A CA 0.802 52.976 52.037 0.230 0.000 0.628 19 A CB -0.846 18.388 19.000 0.389 0.000 0.814 19 A HN 0.208 nan 8.150 nan 0.000 0.444 20 F N 1.427 121.290 119.950 -0.147 0.000 2.186 20 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 20 F C 2.381 178.008 175.800 -0.288 0.000 1.090 20 F CA 2.101 59.769 58.000 -0.553 0.000 1.307 20 F CB -0.734 38.136 39.000 -0.216 0.000 1.019 20 F HN 0.196 nan 8.300 nan 0.000 0.489 21 T N 0.761 115.205 114.554 -0.184 0.000 2.821 21 T HA -0.119 4.229 4.350 -0.004 0.000 0.267 21 T C 2.056 176.631 174.700 -0.209 0.000 1.046 21 T CA 1.249 63.202 62.100 -0.244 0.000 1.139 21 T CB -0.201 68.609 68.868 -0.096 0.000 0.871 21 T HN 0.254 nan 8.240 nan 0.000 0.454 22 R N 0.966 121.392 120.500 -0.123 0.000 2.115 22 R HA 0.099 4.437 4.340 -0.004 0.000 0.230 22 R C 2.572 178.808 176.300 -0.107 0.000 1.111 22 R CA 1.217 57.269 56.100 -0.081 0.000 0.976 22 R CB -0.257 30.033 30.300 -0.016 0.000 0.870 22 R HN 0.338 nan 8.270 nan 0.000 0.445 23 A N 0.266 122.987 122.820 -0.165 0.000 2.081 23 A HA -0.043 4.275 4.320 -0.004 0.000 0.214 23 A C 1.930 179.380 177.584 -0.222 0.000 1.158 23 A CA 1.317 53.264 52.037 -0.150 0.000 0.724 23 A CB 0.064 19.002 19.000 -0.104 0.000 0.826 23 A HN 0.417 nan 8.150 nan 0.000 0.463 24 T N -6.584 107.740 114.554 -0.383 0.000 2.964 24 T HA 0.426 4.774 4.350 -0.004 0.000 0.250 24 T C 1.425 175.939 174.700 -0.311 0.000 0.982 24 T CA 1.135 63.001 62.100 -0.389 0.000 0.959 24 T CB 0.338 68.804 68.868 -0.670 0.000 1.141 24 T HN 1.623 nan 8.240 nan 0.000 0.494 25 G N 1.876 110.491 108.800 -0.309 0.000 2.157 25 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.248 25 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.248 25 G C -0.003 174.767 174.900 -0.215 0.000 0.979 25 G CA 0.062 45.037 45.100 -0.208 0.000 0.650 25 G HN 0.681 nan 8.290 nan 0.000 0.529 26 I N 1.753 122.120 120.570 -0.337 0.000 2.337 26 I HA 0.237 4.405 4.170 -0.004 0.000 0.291 26 I C 0.807 176.821 176.117 -0.172 0.000 1.046 26 I CA -0.413 60.734 61.300 -0.255 0.000 1.324 26 I CB 0.774 38.580 38.000 -0.324 0.000 1.409 26 I HN 0.012 nan 8.210 nan 0.000 0.494 27 K N 5.345 125.692 120.400 -0.089 0.000 2.295 27 K HA 0.500 4.817 4.320 -0.004 0.000 0.270 27 K C -0.755 175.824 176.600 -0.034 0.000 1.011 27 K CA -0.506 55.749 56.287 -0.053 0.000 0.953 27 K CB 1.345 33.820 32.500 -0.043 0.000 0.956 27 K HN 0.309 nan 8.250 nan 0.000 0.477 28 V N 2.432 122.326 119.914 -0.033 0.000 2.588 28 V HA 0.271 4.389 4.120 -0.004 0.000 0.304 28 V C -0.378 175.682 176.094 -0.057 0.000 1.042 28 V CA -0.937 61.315 62.300 -0.081 0.000 0.877 28 V CB 1.584 33.318 31.823 -0.149 0.000 0.996 28 V HN 0.689 nan 8.190 nan 0.000 0.425 29 K N 4.572 124.940 120.400 -0.054 0.000 2.138 29 K HA 0.746 5.063 4.320 -0.004 0.000 0.263 29 K C -1.534 175.060 176.600 -0.011 0.000 0.965 29 K CA -0.652 55.624 56.287 -0.020 0.000 0.868 29 K CB 1.415 33.913 32.500 -0.002 0.000 1.083 29 K HN 0.645 nan 8.250 nan 0.000 0.443 30 L N 3.723 124.949 121.223 0.005 0.000 2.349 30 L HA 0.287 4.625 4.340 -0.004 0.000 0.278 30 L C -0.743 176.130 176.870 0.004 0.000 0.996 30 L CA -1.009 53.846 54.840 0.025 0.000 0.825 30 L CB 1.649 43.731 42.059 0.039 0.000 1.243 30 L HN 0.663 nan 8.230 nan 0.000 0.412 31 N N 1.946 120.635 118.700 -0.019 0.000 2.609 31 N HA 0.217 4.955 4.740 -0.004 0.000 0.234 31 N C -0.907 174.542 175.510 -0.102 0.000 1.001 31 N CA -0.120 52.850 53.050 -0.134 0.000 0.926 31 N CB 1.063 39.320 38.487 -0.383 0.000 1.130 31 N HN 0.408 nan 8.380 nan 0.000 0.510 32 S N 1.645 117.320 115.700 -0.042 0.000 2.586 32 S HA 0.913 5.380 4.470 -0.004 0.000 0.274 32 S C -0.317 174.277 174.600 -0.011 0.000 1.281 32 S CA -0.153 58.048 58.200 0.001 0.000 1.035 32 S CB 1.117 64.331 63.200 0.023 0.000 0.962 32 S HN 0.879 nan 8.310 nan 0.000 0.512 33 A N 2.373 125.207 122.820 0.023 0.000 2.343 33 A HA 0.530 4.847 4.320 -0.004 0.000 0.296 33 A C -1.858 175.762 177.584 0.060 0.000 1.020 33 A CA -0.909 51.145 52.037 0.028 0.000 0.579 33 A CB 0.498 19.501 19.000 0.006 0.000 1.441 33 A HN 0.470 nan 8.150 nan 0.000 0.552 34 K N 0.480 120.918 120.400 0.063 0.000 2.174 34 K HA 0.434 4.752 4.320 -0.004 0.000 0.275 34 K C 1.606 178.284 176.600 0.130 0.000 1.015 34 K CA 0.338 56.670 56.287 0.074 0.000 0.933 34 K CB 1.043 33.577 32.500 0.056 0.000 1.025 34 K HN 1.052 nan 8.250 nan 0.000 0.463 35 G N 2.870 111.759 108.800 0.149 0.000 2.649 35 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.220 35 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.220 35 G C 0.924 175.984 174.900 0.266 0.000 1.189 35 G CA 0.995 46.269 45.100 0.290 0.000 0.777 35 G HN 0.648 nan 8.290 nan 0.000 0.602 36 D N -0.311 120.174 120.400 0.142 0.000 2.218 36 D HA -0.085 4.553 4.640 -0.004 0.000 0.204 36 D C 2.396 178.734 176.300 0.062 0.000 0.976 36 D CA 0.849 54.902 54.000 0.088 0.000 0.853 36 D CB -0.088 40.749 40.800 0.061 0.000 0.939 36 D HN 0.378 nan 8.370 nan 0.000 0.481 37 Q N 0.689 120.531 119.800 0.071 0.000 2.062 37 Q HA -0.046 4.291 4.340 -0.004 0.000 0.196 37 Q C 2.525 178.556 176.000 0.051 0.000 0.967 37 Q CA 0.449 56.282 55.803 0.050 0.000 0.832 37 Q CB -0.145 28.619 28.738 0.044 0.000 0.899 37 Q HN 0.314 nan 8.270 nan 0.000 0.442 38 L N 0.552 121.830 121.223 0.092 0.000 2.079 38 L HA -0.183 4.155 4.340 -0.004 0.000 0.210 38 L C 2.607 179.456 176.870 -0.034 0.000 1.081 38 L CA 1.141 56.056 54.840 0.125 0.000 0.752 38 L CB -0.694 41.550 42.059 0.308 0.000 0.896 38 L HN 0.184 nan 8.230 nan 0.000 0.433 39 A N 0.389 123.115 122.820 -0.157 0.000 1.902 39 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 39 A C 2.422 179.920 177.584 -0.143 0.000 1.181 39 A CA 1.763 53.619 52.037 -0.300 0.000 0.623 39 A CB -1.218 17.677 19.000 -0.174 0.000 0.818 39 A HN 0.435 nan 8.150 nan 0.000 0.443 40 G N -1.035 107.732 108.800 -0.055 0.000 2.418 40 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.217 40 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.217 40 G C 1.616 176.508 174.900 -0.014 0.000 1.158 40 G CA 1.067 46.151 45.100 -0.026 0.000 0.771 40 G HN 0.623 nan 8.290 nan 0.000 0.545 41 Q N -0.171 119.638 119.800 0.014 0.000 2.096 41 Q HA -0.081 4.257 4.340 -0.004 0.000 0.204 41 Q C 2.503 178.528 176.000 0.041 0.000 0.982 41 Q CA 1.243 57.081 55.803 0.059 0.000 0.850 41 Q CB -0.217 28.601 28.738 0.132 0.000 0.901 41 Q HN 0.575 nan 8.270 nan 0.000 0.422 42 I N 0.216 120.772 120.570 -0.023 0.000 2.394 42 I HA -0.256 3.912 4.170 -0.004 0.000 0.251 42 I C 2.295 178.359 176.117 -0.088 0.000 1.136 42 I CA 0.966 62.195 61.300 -0.118 0.000 1.425 42 I CB -0.160 37.677 38.000 -0.271 0.000 1.079 42 I HN 0.169 nan 8.210 nan 0.000 0.425 43 K N 0.809 121.167 120.400 -0.070 0.000 2.001 43 K HA -0.178 4.139 4.320 -0.004 0.000 0.208 43 K C 1.995 178.579 176.600 -0.026 0.000 1.048 43 K CA 1.507 57.766 56.287 -0.047 0.000 0.932 43 K CB -0.098 32.380 32.500 -0.037 0.000 0.715 43 K HN 0.348 nan 8.250 nan 0.000 0.437 44 E N 0.861 121.052 120.200 -0.014 0.000 2.023 44 E HA -0.233 4.115 4.350 -0.004 0.000 0.196 44 E C 2.037 178.635 176.600 -0.003 0.000 1.003 44 E CA 1.534 57.933 56.400 -0.003 0.000 0.809 44 E CB -0.118 29.587 29.700 0.008 0.000 0.755 44 E HN 0.343 nan 8.360 nan 0.000 0.449 45 E N 0.322 120.522 120.200 -0.001 0.000 2.021 45 E HA -0.157 4.191 4.350 -0.004 0.000 0.200 45 E C 1.405 177.996 176.600 -0.015 0.000 1.015 45 E CA 0.799 57.198 56.400 -0.002 0.000 0.824 45 E CB -0.345 29.356 29.700 0.001 0.000 0.762 45 E HN 0.331 nan 8.360 nan 0.000 0.454 46 G N 0.346 109.127 108.800 -0.031 0.000 2.509 46 G HA2 -0.422 3.536 3.960 -0.004 0.000 0.259 46 G HA3 -0.422 3.536 3.960 -0.004 0.000 0.259 46 G C 1.051 175.933 174.900 -0.030 0.000 1.169 46 G CA 1.190 46.272 45.100 -0.030 0.000 0.953 46 G HN 0.495 nan 8.290 nan 0.000 0.563 47 S N 0.021 115.709 115.700 -0.019 0.000 2.407 47 S HA -0.157 4.311 4.470 -0.004 0.000 0.235 47 S C 1.722 176.313 174.600 -0.015 0.000 1.036 47 S CA 2.110 60.301 58.200 -0.016 0.000 1.013 47 S CB -0.171 63.024 63.200 -0.009 0.000 0.820 47 S HN 0.781 nan 8.310 nan 0.000 0.476 48 R N 1.187 121.680 120.500 -0.012 0.000 2.694 48 R HA 0.356 4.693 4.340 -0.004 0.000 0.334 48 R C 0.029 176.325 176.300 -0.008 0.000 1.143 48 R CA -0.069 56.027 56.100 -0.007 0.000 1.073 48 R CB 0.409 30.709 30.300 0.000 0.000 1.366 48 R HN 0.344 nan 8.270 nan 0.000 0.577 49 S N 1.151 116.835 115.700 -0.027 0.000 2.580 49 S HA 0.192 4.660 4.470 -0.004 0.000 0.274 49 S C -1.556 173.019 174.600 -0.042 0.000 1.329 49 S CA -1.389 56.785 58.200 -0.042 0.000 1.036 49 S CB 0.944 64.081 63.200 -0.105 0.000 0.919 49 S HN 0.028 nan 8.310 nan 0.000 0.515 50 P HA 0.218 nan 4.420 nan 0.000 0.236 50 P C -0.345 176.942 177.300 -0.022 0.000 1.177 50 P CA 0.152 63.271 63.100 0.031 0.000 0.773 50 P CB 0.009 31.787 31.700 0.130 0.000 0.878 51 A N 0.606 123.285 122.820 -0.235 0.000 2.492 51 A HA 0.079 4.397 4.320 -0.004 0.000 0.254 51 A C 0.892 178.377 177.584 -0.165 0.000 1.091 51 A CA 0.215 52.021 52.037 -0.385 0.000 0.768 51 A CB -0.034 18.348 19.000 -1.031 0.000 1.028 51 A HN -0.037 nan 8.150 nan 0.000 0.498 52 D N 1.176 121.539 120.400 -0.062 0.000 2.338 52 D HA 0.156 4.793 4.640 -0.004 0.000 0.224 52 D C 0.277 176.592 176.300 0.024 0.000 0.967 52 D CA 1.211 55.202 54.000 -0.015 0.000 0.896 52 D CB 0.392 41.189 40.800 -0.005 0.000 1.028 52 D HN 0.299 nan 8.370 nan 0.000 0.493 53 V N 0.545 120.495 119.914 0.060 0.000 3.040 53 V HA 0.382 4.499 4.120 -0.004 0.000 0.312 53 V C -1.365 174.891 176.094 0.270 0.000 1.115 53 V CA -0.971 61.422 62.300 0.157 0.000 0.998 53 V CB 3.035 34.972 31.823 0.191 0.000 1.042 53 V HN -0.072 nan 8.190 nan 0.000 0.433 54 F N 3.654 123.682 119.950 0.130 0.000 2.445 54 F HA 0.550 5.075 4.527 -0.004 0.000 0.348 54 F C -1.262 174.696 175.800 0.263 0.000 1.125 54 F CA -1.360 56.742 58.000 0.171 0.000 0.983 54 F CB 1.145 40.201 39.000 0.094 0.000 1.198 54 F HN 0.498 nan 8.300 nan 0.000 0.436 55 Y N 6.047 126.228 120.300 -0.199 0.000 2.595 55 Y HA 0.460 5.008 4.550 -0.004 0.000 0.336 55 Y C -0.292 175.279 175.900 -0.548 0.000 0.996 55 Y CA -1.241 56.708 58.100 -0.252 0.000 1.260 55 Y CB 0.351 38.819 38.460 0.012 0.000 1.108 55 Y HN 0.572 nan 8.280 nan 0.000 0.509 56 S N 3.591 118.834 115.700 -0.762 0.000 2.525 56 S HA 0.258 4.726 4.470 -0.004 0.000 0.290 56 S C 0.713 175.046 174.600 -0.444 0.000 1.152 56 S CA -0.707 57.053 58.200 -0.732 0.000 1.072 56 S CB 1.560 64.250 63.200 -0.851 0.000 1.027 56 S HN 0.684 nan 8.310 nan 0.000 0.500 57 E N 1.712 121.724 120.200 -0.314 0.000 2.482 57 E HA -0.067 4.281 4.350 -0.004 0.000 0.196 57 E C 0.223 176.736 176.600 -0.145 0.000 1.047 57 E CA 0.300 56.562 56.400 -0.230 0.000 0.869 57 E CB -0.230 29.372 29.700 -0.163 0.000 0.836 57 E HN 0.904 nan 8.360 nan 0.000 0.520 58 Q N -0.775 118.941 119.800 -0.140 0.000 2.421 58 Q HA 0.384 4.722 4.340 -0.004 0.000 0.280 58 Q C 0.345 176.257 176.000 -0.147 0.000 1.085 58 Q CA -0.845 54.903 55.803 -0.092 0.000 0.807 58 Q CB 1.244 29.959 28.738 -0.038 0.000 1.405 58 Q HN -0.190 nan 8.270 nan 0.000 0.419 59 I N 0.601 121.079 120.570 -0.152 0.000 2.406 59 I HA -0.023 4.145 4.170 -0.004 0.000 0.249 59 I C -0.881 175.078 176.117 -0.263 0.000 1.122 59 I CA -0.381 60.727 61.300 -0.319 0.000 1.431 59 I CB -2.153 35.699 38.000 -0.246 0.000 1.087 59 I HN 0.606 nan 8.210 nan 0.000 0.424 60 P HA -0.149 nan 4.420 nan 0.000 0.216 60 P C 1.767 179.045 177.300 -0.037 0.000 1.153 60 P CA 2.076 65.143 63.100 -0.054 0.000 0.858 60 P CB 0.048 31.744 31.700 -0.008 0.000 0.789 61 A N -0.911 121.913 122.820 0.006 0.000 1.933 61 A HA -0.176 4.142 4.320 -0.004 0.000 0.218 61 A C 2.206 179.852 177.584 0.103 0.000 1.175 61 A CA 1.465 53.562 52.037 0.101 0.000 0.628 61 A CB -1.643 17.522 19.000 0.274 0.000 0.814 61 A HN 0.131 nan 8.150 nan 0.000 0.444 62 L N -1.024 120.196 121.223 -0.004 0.000 2.141 62 L HA -0.147 4.191 4.340 -0.004 0.000 0.209 62 L C 3.061 179.840 176.870 -0.152 0.000 1.094 62 L CA 0.866 55.631 54.840 -0.124 0.000 0.763 62 L CB -0.425 41.276 42.059 -0.597 0.000 0.908 62 L HN 0.444 nan 8.230 nan 0.000 0.437 63 A N 0.159 122.885 122.820 -0.157 0.000 1.873 63 A HA -0.222 4.096 4.320 -0.004 0.000 0.215 63 A C 2.465 180.081 177.584 0.052 0.000 1.186 63 A CA 2.208 54.255 52.037 0.015 0.000 0.616 63 A CB -1.017 17.997 19.000 0.022 0.000 0.823 63 A HN 0.506 nan 8.150 nan 0.000 0.442 64 T N -1.145 113.422 114.554 0.021 0.000 2.720 64 T HA -0.128 4.220 4.350 -0.004 0.000 0.268 64 T C 1.842 176.554 174.700 0.020 0.000 1.037 64 T CA 1.592 63.704 62.100 0.020 0.000 1.144 64 T CB -0.645 68.226 68.868 0.006 0.000 0.864 64 T HN 0.288 nan 8.240 nan 0.000 0.444 65 L N 0.964 122.193 121.223 0.011 0.000 2.093 65 L HA -0.027 4.311 4.340 -0.004 0.000 0.208 65 L C 3.234 180.138 176.870 0.056 0.000 1.085 65 L CA 1.350 56.194 54.840 0.006 0.000 0.755 65 L CB -0.719 41.325 42.059 -0.025 0.000 0.904 65 L HN 0.386 nan 8.230 nan 0.000 0.435 66 S N -0.187 115.580 115.700 0.111 0.000 2.383 66 S HA -0.131 4.337 4.470 -0.004 0.000 0.227 66 S C 2.061 176.726 174.600 0.107 0.000 1.026 66 S CA 1.159 59.455 58.200 0.160 0.000 0.981 66 S CB -0.011 63.367 63.200 0.296 0.000 0.818 66 S HN 0.436 nan 8.310 nan 0.000 0.472 67 A N 0.599 123.471 122.820 0.086 0.000 2.014 67 A HA 0.407 4.725 4.320 -0.004 0.000 0.218 67 A C 2.157 179.766 177.584 0.041 0.000 1.163 67 A CA 1.327 53.401 52.037 0.061 0.000 0.652 67 A CB -0.802 18.230 19.000 0.054 0.000 0.808 67 A HN 0.692 nan 8.150 nan 0.000 0.449 68 A N -1.168 121.672 122.820 0.033 0.000 2.238 68 A HA 0.163 4.480 4.320 -0.004 0.000 0.208 68 A C 1.014 178.611 177.584 0.020 0.000 1.177 68 A CA 0.799 52.847 52.037 0.019 0.000 0.804 68 A CB -0.769 18.235 19.000 0.005 0.000 0.823 68 A HN 0.754 nan 8.150 nan 0.000 0.482 69 N N -1.780 116.940 118.700 0.033 0.000 2.878 69 N HA -0.171 4.567 4.740 -0.004 0.000 0.247 69 N C 0.512 176.040 175.510 0.029 0.000 1.021 69 N CA 0.762 53.831 53.050 0.033 0.000 0.873 69 N CB -1.280 37.221 38.487 0.022 0.000 1.128 69 N HN 0.457 nan 8.380 nan 0.000 0.571 70 L N 0.664 121.902 121.223 0.024 0.000 2.552 70 L HA 0.151 4.489 4.340 -0.004 0.000 0.227 70 L C 0.777 177.663 176.870 0.028 0.000 1.146 70 L CA 0.646 55.493 54.840 0.012 0.000 0.858 70 L CB -0.064 41.986 42.059 -0.015 0.000 0.969 70 L HN 0.172 nan 8.230 nan 0.000 0.451 71 L N -0.077 121.183 121.223 0.061 0.000 2.325 71 L HA 0.322 4.660 4.340 -0.004 0.000 0.279 71 L C 0.121 177.036 176.870 0.075 0.000 1.054 71 L CA -0.643 54.251 54.840 0.090 0.000 0.804 71 L CB 1.271 43.426 42.059 0.160 0.000 1.200 71 L HN -0.108 nan 8.230 nan 0.000 0.436 72 E N 5.072 125.316 120.200 0.073 0.000 2.259 72 E HA 0.227 4.575 4.350 -0.004 0.000 0.281 72 E C -2.357 174.275 176.600 0.053 0.000 1.037 72 E CA -1.889 54.544 56.400 0.055 0.000 0.854 72 E CB 0.893 30.624 29.700 0.051 0.000 1.051 72 E HN 0.170 nan 8.360 nan 0.000 0.409 73 P HA 0.034 nan 4.420 nan 0.000 0.271 73 P C -0.641 176.668 177.300 0.016 0.000 1.226 73 P CA 0.157 63.266 63.100 0.015 0.000 0.765 73 P CB 0.538 32.239 31.700 0.002 0.000 0.835 74 L N 5.779 127.007 121.223 0.009 0.000 2.399 74 L HA 0.390 4.728 4.340 -0.004 0.000 0.266 74 L C -1.481 175.389 176.870 -0.000 0.000 1.114 74 L CA -2.204 52.644 54.840 0.013 0.000 0.804 74 L CB 0.316 42.385 42.059 0.017 0.000 1.146 74 L HN 0.269 nan 8.230 nan 0.000 0.451 75 P HA 0.045 nan 4.420 nan 0.000 0.271 75 P C 0.206 177.503 177.300 -0.005 0.000 1.216 75 P CA -0.259 62.844 63.100 0.004 0.000 0.776 75 P CB 1.213 32.922 31.700 0.015 0.000 0.881 76 A N 3.688 126.501 122.820 -0.012 0.000 1.940 76 A HA -0.264 4.053 4.320 -0.004 0.000 0.221 76 A C 2.282 179.859 177.584 -0.012 0.000 1.190 76 A CA 2.707 54.733 52.037 -0.019 0.000 0.647 76 A CB -1.697 17.292 19.000 -0.017 0.000 0.821 76 A HN 0.698 nan 8.150 nan 0.000 0.457 77 S N -1.636 114.064 115.700 -0.001 0.000 2.399 77 S HA -0.137 4.331 4.470 -0.004 0.000 0.231 77 S C 1.805 176.409 174.600 0.006 0.000 1.022 77 S CA 1.870 60.073 58.200 0.005 0.000 0.983 77 S CB -1.032 62.176 63.200 0.013 0.000 0.803 77 S HN 0.505 nan 8.310 nan 0.000 0.480 78 T N 2.588 117.145 114.554 0.006 0.000 2.737 78 T HA 0.188 4.536 4.350 -0.004 0.000 0.265 78 T C 1.691 176.389 174.700 -0.004 0.000 1.038 78 T CA 1.411 63.514 62.100 0.006 0.000 1.144 78 T CB -0.418 68.458 68.868 0.013 0.000 0.866 78 T HN 0.427 nan 8.240 nan 0.000 0.434 79 I N 1.214 121.773 120.570 -0.018 0.000 2.315 79 I HA -0.117 4.051 4.170 -0.004 0.000 0.248 79 I C 2.253 178.349 176.117 -0.035 0.000 1.117 79 I CA 1.120 62.397 61.300 -0.037 0.000 1.404 79 I CB -0.388 37.569 38.000 -0.072 0.000 1.071 79 I HN 0.288 nan 8.210 nan 0.000 0.419 80 N N 0.374 119.059 118.700 -0.025 0.000 2.512 80 N HA -0.134 4.604 4.740 -0.004 0.000 0.183 80 N C 1.570 177.075 175.510 -0.008 0.000 1.073 80 N CA 0.172 53.211 53.050 -0.019 0.000 0.911 80 N CB 0.223 38.703 38.487 -0.012 0.000 0.964 80 N HN 0.269 nan 8.380 nan 0.000 0.447 81 E N -0.206 119.993 120.200 -0.001 0.000 2.153 81 E HA -0.123 4.225 4.350 -0.004 0.000 0.194 81 E C 1.512 178.107 176.600 -0.007 0.000 0.988 81 E CA 1.227 57.631 56.400 0.007 0.000 0.811 81 E CB -0.063 29.640 29.700 0.005 0.000 0.746 81 E HN 0.489 nan 8.360 nan 0.000 0.466 82 T N -2.173 112.374 114.554 -0.011 0.000 3.132 82 T HA 0.197 4.544 4.350 -0.004 0.000 0.274 82 T C 0.679 175.366 174.700 -0.022 0.000 1.011 82 T CA -0.525 61.569 62.100 -0.010 0.000 0.899 82 T CB 0.320 69.197 68.868 0.014 0.000 1.089 82 T HN -0.085 nan 8.240 nan 0.000 0.543 83 R N 0.872 121.352 120.500 -0.033 0.000 2.537 83 R HA 0.516 4.854 4.340 -0.004 0.000 0.280 83 R C 0.010 176.284 176.300 -0.042 0.000 1.058 83 R CA 0.630 56.703 56.100 -0.044 0.000 1.057 83 R CB -0.122 30.151 30.300 -0.044 0.000 0.973 83 R HN 0.502 nan 8.270 nan 0.000 0.438 84 G N 2.677 111.448 108.800 -0.048 0.000 2.387 84 G HA2 0.089 4.047 3.960 -0.004 0.000 0.294 84 G HA3 0.089 4.047 3.960 -0.004 0.000 0.294 84 G C -1.602 173.272 174.900 -0.043 0.000 1.509 84 G CA -0.927 44.149 45.100 -0.039 0.000 0.806 84 G HN 0.379 nan 8.290 nan 0.000 0.546 85 K N 0.447 120.828 120.400 -0.033 0.000 2.436 85 K HA 0.400 4.718 4.320 -0.004 0.000 0.282 85 K C 1.335 177.919 176.600 -0.026 0.000 1.044 85 K CA 1.318 57.587 56.287 -0.030 0.000 1.028 85 K CB 0.797 33.284 32.500 -0.022 0.000 0.919 85 K HN 1.849 nan 8.250 nan 0.000 0.474 86 G N 1.562 110.339 108.800 -0.039 0.000 2.234 86 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.235 86 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.235 86 G C 0.106 174.929 174.900 -0.129 0.000 0.997 86 G CA -0.117 44.964 45.100 -0.032 0.000 0.623 86 G HN 0.418 nan 8.290 nan 0.000 0.514 87 V N 3.084 122.895 119.914 -0.171 0.000 2.508 87 V HA 0.395 4.513 4.120 -0.004 0.000 0.281 87 V C -1.325 174.588 176.094 -0.302 0.000 1.041 87 V CA -1.062 61.033 62.300 -0.341 0.000 1.016 87 V CB 1.074 32.795 31.823 -0.170 0.000 0.984 87 V HN 0.171 nan 8.190 nan 0.000 0.478 88 P HA 0.100 nan 4.420 nan 0.000 0.264 88 P C -0.791 176.483 177.300 -0.042 0.000 1.183 88 P CA 0.253 63.292 63.100 -0.101 0.000 0.763 88 P CB 0.412 32.124 31.700 0.020 0.000 0.807 89 V N 2.916 122.769 119.914 -0.102 0.000 2.540 89 V HA 0.564 4.681 4.120 -0.004 0.000 0.302 89 V C 0.237 176.014 176.094 -0.529 0.000 1.035 89 V CA -1.047 61.071 62.300 -0.303 0.000 0.873 89 V CB 1.705 33.409 31.823 -0.198 0.000 0.992 89 V HN 0.619 nan 8.190 nan 0.000 0.428 90 A N 3.389 125.572 122.820 -1.061 0.000 2.404 90 A HA 0.639 4.957 4.320 -0.004 0.000 0.273 90 A C 1.401 178.684 177.584 -0.503 0.000 1.144 90 A CA 0.378 51.691 52.037 -1.208 0.000 0.806 90 A CB 0.673 18.514 19.000 -1.932 0.000 1.080 90 A HN 1.358 nan 8.150 nan 0.000 0.509 91 A N 3.016 125.683 122.820 -0.255 0.000 1.902 91 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 91 A C 1.725 179.237 177.584 -0.120 0.000 1.181 91 A CA 1.675 53.634 52.037 -0.130 0.000 0.623 91 A CB -0.247 18.730 19.000 -0.038 0.000 0.818 91 A HN 0.795 nan 8.150 nan 0.000 0.443 92 K N -0.414 119.918 120.400 -0.114 0.000 2.437 92 K HA 0.117 4.435 4.320 -0.004 0.000 0.198 92 K C -0.505 176.029 176.600 -0.110 0.000 1.024 92 K CA 0.066 56.308 56.287 -0.075 0.000 1.148 92 K CB 0.129 32.619 32.500 -0.015 0.000 0.860 92 K HN 0.446 nan 8.250 nan 0.000 0.515 93 K N 1.561 121.839 120.400 -0.203 0.000 3.077 93 K HA -0.166 4.151 4.320 -0.004 0.000 0.264 93 K C -0.448 176.063 176.600 -0.149 0.000 1.008 93 K CA 1.161 57.323 56.287 -0.208 0.000 0.740 93 K CB -1.322 31.102 32.500 -0.125 0.000 1.273 93 K HN 0.423 nan 8.250 nan 0.000 0.477 94 D N -0.329 119.973 120.400 -0.162 0.000 2.431 94 D HA 0.049 4.687 4.640 -0.004 0.000 0.213 94 D C 0.452 176.852 176.300 0.167 0.000 1.130 94 D CA -0.162 53.845 54.000 0.011 0.000 0.834 94 D CB -0.073 40.775 40.800 0.081 0.000 0.985 94 D HN 0.497 nan 8.370 nan 0.000 0.504 95 W N -0.687 120.635 121.300 0.036 0.000 3.153 95 W HA 0.637 5.295 4.660 -0.004 0.000 0.316 95 W C -2.402 174.130 176.519 0.022 0.000 1.255 95 W CA -1.282 56.089 57.345 0.043 0.000 1.192 95 W CB 0.769 30.267 29.460 0.064 0.000 1.400 95 W HN -0.226 nan 8.180 nan 0.000 0.568 96 V N 1.819 122.000 119.914 0.445 0.000 2.789 96 V HA 0.815 4.933 4.120 -0.004 0.000 0.311 96 V C -0.426 175.895 176.094 0.378 0.000 1.073 96 V CA -0.382 62.080 62.300 0.271 0.000 0.921 96 V CB 1.444 33.327 31.823 0.101 0.000 1.009 96 V HN 0.999 nan 8.190 nan 0.000 0.426 97 A N 5.407 128.417 122.820 0.316 0.000 2.354 97 A HA 0.700 5.018 4.320 -0.004 0.000 0.269 97 A C 0.247 177.923 177.584 0.153 0.000 1.109 97 A CA -0.184 52.002 52.037 0.249 0.000 0.800 97 A CB 0.778 19.886 19.000 0.180 0.000 1.045 97 A HN 1.017 nan 8.150 nan 0.000 0.489 98 L N 1.201 122.511 121.223 0.145 0.000 2.586 98 L HA 0.204 4.542 4.340 -0.004 0.000 0.204 98 L C 1.052 177.989 176.870 0.113 0.000 1.053 98 L CA 0.865 55.768 54.840 0.105 0.000 0.856 98 L CB 0.042 42.157 42.059 0.094 0.000 1.192 98 L HN 0.836 nan 8.230 nan 0.000 0.484 99 S N -1.192 114.585 115.700 0.129 0.000 2.720 99 S HA 0.856 5.323 4.470 -0.004 0.000 0.287 99 S C -0.548 174.123 174.600 0.119 0.000 1.168 99 S CA -0.259 58.011 58.200 0.116 0.000 0.832 99 S CB 2.100 65.322 63.200 0.038 0.000 1.166 99 S HN 0.085 nan 8.310 nan 0.000 0.493 100 G N 0.036 108.868 108.800 0.055 0.000 2.696 100 G HA2 0.715 4.673 3.960 -0.004 0.000 0.295 100 G HA3 0.715 4.673 3.960 -0.004 0.000 0.295 100 G C -1.712 173.220 174.900 0.053 0.000 1.398 100 G CA -1.119 43.904 45.100 -0.127 0.000 0.920 100 G HN 0.845 nan 8.290 nan 0.000 0.492 101 R N 0.125 120.627 120.500 0.004 0.000 2.538 101 R HA 0.714 5.052 4.340 -0.004 0.000 0.292 101 R C -0.774 175.590 176.300 0.107 0.000 1.008 101 R CA -0.787 55.428 56.100 0.191 0.000 0.896 101 R CB 1.927 32.368 30.300 0.235 0.000 1.187 101 R HN 0.502 nan 8.270 nan 0.000 0.440 102 S N 1.758 117.570 115.700 0.186 0.000 2.690 102 S HA 0.458 4.926 4.470 -0.004 0.000 0.291 102 S C -0.131 174.518 174.600 0.082 0.000 1.138 102 S CA -0.848 57.404 58.200 0.087 0.000 1.013 102 S CB 1.008 64.263 63.200 0.091 0.000 1.053 102 S HN 0.500 nan 8.310 nan 0.000 0.539 103 R N 0.924 121.436 120.500 0.021 0.000 2.457 103 R HA 0.617 4.955 4.340 -0.004 0.000 0.284 103 R C -0.286 175.958 176.300 -0.093 0.000 1.024 103 R CA -0.438 55.651 56.100 -0.018 0.000 1.025 103 R CB 1.296 31.589 30.300 -0.012 0.000 1.063 103 R HN 0.629 nan 8.270 nan 0.000 0.493 104 V N -1.769 118.048 119.914 -0.162 0.000 3.226 104 V HA 0.558 4.676 4.120 -0.004 0.000 0.304 104 V C -1.033 174.914 176.094 -0.246 0.000 1.336 104 V CA -0.958 61.148 62.300 -0.322 0.000 1.066 104 V CB 2.253 33.735 31.823 -0.568 0.000 1.087 104 V HN 0.345 nan 8.190 nan 0.000 0.451 105 V N 1.334 121.089 119.914 -0.265 0.000 2.448 105 V HA 0.625 4.743 4.120 -0.004 0.000 0.295 105 V C -0.164 175.847 176.094 -0.140 0.000 1.025 105 V CA -0.502 61.674 62.300 -0.207 0.000 0.859 105 V CB 1.474 33.175 31.823 -0.204 0.000 0.988 105 V HN 0.928 nan 8.190 nan 0.000 0.431 106 V N 7.641 127.475 119.914 -0.133 0.000 2.394 106 V HA 0.662 4.780 4.120 -0.004 0.000 0.282 106 V C -0.820 175.268 176.094 -0.011 0.000 1.031 106 V CA -0.230 61.989 62.300 -0.136 0.000 0.881 106 V CB 1.160 32.889 31.823 -0.156 0.000 0.982 106 V HN 0.835 nan 8.190 nan 0.000 0.451 107 Y N 3.114 123.345 120.300 -0.115 0.000 2.598 107 Y HA 0.718 5.266 4.550 -0.004 0.000 0.340 107 Y C -0.408 175.502 175.900 0.015 0.000 1.038 107 Y CA -2.145 55.940 58.100 -0.026 0.000 1.100 107 Y CB 0.967 39.438 38.460 0.019 0.000 1.281 107 Y HN 0.525 nan 8.280 nan 0.000 0.488 108 D N 1.256 121.724 120.400 0.113 0.000 2.365 108 D HA 0.099 4.736 4.640 -0.004 0.000 0.237 108 D C 1.040 177.403 176.300 0.104 0.000 1.190 108 D CA 0.203 54.240 54.000 0.062 0.000 0.867 108 D CB 1.091 41.944 40.800 0.088 0.000 1.050 108 D HN 0.795 nan 8.370 nan 0.000 0.491 109 T N 1.307 115.868 114.554 0.011 0.000 3.113 109 T HA -0.055 4.293 4.350 -0.004 0.000 0.263 109 T C 1.610 176.378 174.700 0.113 0.000 1.143 109 T CA 0.532 62.685 62.100 0.089 0.000 1.090 109 T CB -0.014 68.876 68.868 0.035 0.000 0.922 109 T HN 0.307 nan 8.240 nan 0.000 0.521 110 R N 0.720 121.266 120.500 0.078 0.000 2.236 110 R HA 0.190 4.528 4.340 -0.004 0.000 0.208 110 R C 1.976 178.304 176.300 0.047 0.000 1.036 110 R CA 0.863 56.984 56.100 0.034 0.000 1.001 110 R CB 0.062 30.324 30.300 -0.063 0.000 0.896 110 R HN 0.405 nan 8.270 nan 0.000 0.464 111 K N -1.040 119.407 120.400 0.078 0.000 2.538 111 K HA 0.268 4.585 4.320 -0.004 0.000 0.215 111 K C -0.260 176.404 176.600 0.107 0.000 1.345 111 K CA 0.050 56.383 56.287 0.076 0.000 0.985 111 K CB 1.107 33.644 32.500 0.063 0.000 1.116 111 K HN -0.061 nan 8.250 nan 0.000 0.582 112 L N 0.065 121.395 121.223 0.179 0.000 2.371 112 L HA 0.471 4.809 4.340 -0.004 0.000 0.262 112 L C -0.527 176.487 176.870 0.240 0.000 1.006 112 L CA -0.870 54.091 54.840 0.201 0.000 0.818 112 L CB 2.104 44.322 42.059 0.265 0.000 1.354 112 L HN -0.125 nan 8.230 nan 0.000 0.415 113 S N -0.646 115.125 115.700 0.118 0.000 2.677 113 S HA 0.313 4.781 4.470 -0.004 0.000 0.304 113 S C 0.566 175.129 174.600 -0.062 0.000 1.108 113 S CA -0.529 57.727 58.200 0.094 0.000 0.944 113 S CB 1.620 64.861 63.200 0.069 0.000 1.127 113 S HN 0.661 nan 8.310 nan 0.000 0.511 114 E N 1.305 121.470 120.200 -0.059 0.000 2.209 114 E HA -0.113 4.235 4.350 -0.004 0.000 0.196 114 E C 1.485 178.045 176.600 -0.067 0.000 0.993 114 E CA 0.881 57.206 56.400 -0.125 0.000 0.819 114 E CB -0.036 29.650 29.700 -0.022 0.000 0.745 114 E HN 0.455 nan 8.360 nan 0.000 0.477 115 K N 0.946 121.333 120.400 -0.022 0.000 2.113 115 K HA -0.144 4.174 4.320 -0.004 0.000 0.208 115 K C 1.202 177.799 176.600 -0.005 0.000 1.047 115 K CA 1.038 57.320 56.287 -0.007 0.000 0.928 115 K CB -0.200 32.302 32.500 0.003 0.000 0.716 115 K HN 0.202 nan 8.250 nan 0.000 0.446 116 D N 0.501 120.900 120.400 -0.001 0.000 2.340 116 D HA 0.044 4.681 4.640 -0.004 0.000 0.220 116 D C 0.799 177.181 176.300 0.137 0.000 1.039 116 D CA 0.164 54.184 54.000 0.034 0.000 0.866 116 D CB 0.067 40.882 40.800 0.025 0.000 0.913 116 D HN 0.113 nan 8.370 nan 0.000 0.523 117 L N 0.934 122.202 121.223 0.074 0.000 2.399 117 L HA 0.195 4.533 4.340 -0.004 0.000 0.265 117 L C 1.010 177.911 176.870 0.052 0.000 1.089 117 L CA -0.828 54.083 54.840 0.118 0.000 0.802 117 L CB 1.086 43.124 42.059 -0.035 0.000 1.180 117 L HN -0.251 nan 8.230 nan 0.000 0.454 118 E N 1.192 121.350 120.200 -0.069 0.000 2.371 118 E HA 0.107 4.455 4.350 -0.004 0.000 0.257 118 E C 0.021 176.546 176.600 -0.126 0.000 1.134 118 E CA -0.319 55.954 56.400 -0.212 0.000 0.919 118 E CB 0.808 30.103 29.700 -0.675 0.000 1.025 118 E HN 0.310 nan 8.360 nan 0.000 0.438 119 K N -0.052 120.274 120.400 -0.125 0.000 2.374 119 K HA 0.146 4.464 4.320 -0.004 0.000 0.196 119 K C 0.411 176.954 176.600 -0.096 0.000 1.023 119 K CA 0.010 56.233 56.287 -0.106 0.000 1.103 119 K CB 0.514 32.935 32.500 -0.132 0.000 0.848 119 K HN 0.240 nan 8.250 nan 0.000 0.528 120 S N -0.303 115.330 115.700 -0.110 0.000 2.543 120 S HA 0.155 4.622 4.470 -0.004 0.000 0.273 120 S C 0.297 174.848 174.600 -0.083 0.000 1.152 120 S CA -0.624 57.523 58.200 -0.088 0.000 0.910 120 S CB 1.796 64.937 63.200 -0.099 0.000 1.105 120 S HN -0.139 nan 8.310 nan 0.000 0.465 121 V N 6.001 125.903 119.914 -0.019 0.000 2.720 121 V HA -0.008 4.110 4.120 -0.004 0.000 0.256 121 V C 1.678 177.840 176.094 0.114 0.000 1.082 121 V CA 1.946 64.324 62.300 0.131 0.000 1.101 121 V CB -0.709 31.124 31.823 0.017 0.000 0.693 121 V HN 0.831 nan 8.190 nan 0.000 0.479 122 L N 0.265 121.419 121.223 -0.116 0.000 2.275 122 L HA -0.059 4.279 4.340 -0.004 0.000 0.215 122 L C 1.962 178.912 176.870 0.133 0.000 1.119 122 L CA 1.035 55.826 54.840 -0.080 0.000 0.790 122 L CB -0.663 41.304 42.059 -0.153 0.000 0.919 122 L HN 0.385 nan 8.230 nan 0.000 0.443 123 N N -0.944 117.744 118.700 -0.020 0.000 2.461 123 N HA -0.093 4.644 4.740 -0.004 0.000 0.188 123 N C 1.322 176.725 175.510 -0.178 0.000 1.134 123 N CA 0.690 53.682 53.050 -0.097 0.000 0.878 123 N CB 0.089 38.464 38.487 -0.186 0.000 0.972 123 N HN 0.370 nan 8.380 nan 0.000 0.456 124 Y N 0.851 121.120 120.300 -0.052 0.000 2.519 124 Y HA 0.180 4.728 4.550 -0.004 0.000 0.287 124 Y C 1.605 177.469 175.900 -0.060 0.000 1.128 124 Y CA -0.044 57.881 58.100 -0.291 0.000 1.282 124 Y CB 0.057 38.307 38.460 -0.350 0.000 1.027 124 Y HN -0.056 nan 8.280 nan 0.000 0.551 125 A N 0.954 123.876 122.820 0.171 0.000 3.135 125 A HA 0.376 4.693 4.320 -0.004 0.000 0.253 125 A C 0.395 178.029 177.584 0.084 0.000 1.638 125 A CA 0.380 52.485 52.037 0.114 0.000 1.295 125 A CB -1.380 17.648 19.000 0.048 0.000 1.106 125 A HN 0.244 nan 8.150 nan 0.000 0.648 126 T N -4.494 110.026 114.554 -0.057 0.000 2.883 126 T HA 0.576 4.924 4.350 -0.004 0.000 0.296 126 T C -2.557 171.706 174.700 -0.729 0.000 1.117 126 T CA -1.653 60.257 62.100 -0.316 0.000 1.006 126 T CB 1.689 70.517 68.868 -0.066 0.000 1.191 126 T HN -0.091 nan 8.240 nan 0.000 0.508 127 P HA -0.070 nan 4.420 nan 0.000 0.218 127 P C 1.329 178.468 177.300 -0.268 0.000 1.146 127 P CA 0.938 63.661 63.100 -0.629 0.000 0.813 127 P CB 0.116 31.649 31.700 -0.278 0.000 0.778 128 K N -1.492 118.782 120.400 -0.211 0.000 2.280 128 K HA -0.137 4.181 4.320 -0.004 0.000 0.202 128 K C 0.436 176.791 176.600 -0.408 0.000 1.047 128 K CA 1.076 57.195 56.287 -0.281 0.000 0.942 128 K CB -0.253 32.069 32.500 -0.297 0.000 0.739 128 K HN 0.209 nan 8.250 nan 0.000 0.457 129 W N 1.600 122.854 121.300 -0.077 0.000 2.818 129 W HA 0.222 4.882 4.660 -0.000 0.000 0.403 129 W C -0.342 176.214 176.519 0.062 0.000 0.991 129 W CA -0.907 56.456 57.345 0.029 0.000 1.925 129 W CB 0.439 29.971 29.460 0.121 0.000 1.166 129 W HN -0.189 nan 8.180 nan 0.000 0.605 130 K N 2.207 122.711 120.400 0.175 0.000 2.430 130 K HA -0.090 4.228 4.320 -0.004 0.000 0.280 130 K C 0.820 177.539 176.600 0.199 0.000 1.063 130 K CA 0.877 57.323 56.287 0.265 0.000 1.071 130 K CB -0.294 32.361 32.500 0.259 0.000 0.899 130 K HN 0.177 nan 8.250 nan 0.000 0.473 131 N N 3.224 122.049 118.700 0.208 0.000 2.741 131 N HA -0.217 4.520 4.740 -0.004 0.000 0.251 131 N C -0.335 175.278 175.510 0.171 0.000 1.112 131 N CA 1.302 54.442 53.050 0.151 0.000 0.750 131 N CB -0.709 37.837 38.487 0.098 0.000 1.119 131 N HN 0.748 nan 8.380 nan 0.000 0.561 132 R N -0.570 120.082 120.500 0.253 0.000 2.509 132 R HA 0.331 4.669 4.340 -0.004 0.000 0.297 132 R C 0.022 176.554 176.300 0.387 0.000 0.951 132 R CA -0.192 56.097 56.100 0.315 0.000 1.103 132 R CB 0.996 31.499 30.300 0.338 0.000 1.283 132 R HN 0.136 nan 8.270 nan 0.000 0.534 133 I N 0.184 120.939 120.570 0.308 0.000 2.498 133 I HA 0.499 4.667 4.170 -0.004 0.000 0.290 133 I C -0.594 175.620 176.117 0.162 0.000 1.032 133 I CA -0.683 60.706 61.300 0.148 0.000 1.073 133 I CB 1.921 39.928 38.000 0.013 0.000 1.251 133 I HN 0.018 nan 8.210 nan 0.000 0.426 134 G N 5.952 114.826 108.800 0.123 0.000 2.417 134 G HA2 0.635 4.593 3.960 -0.004 0.000 0.334 134 G HA3 0.635 4.593 3.960 -0.004 0.000 0.334 134 G C -1.767 173.221 174.900 0.148 0.000 1.150 134 G CA -0.427 44.796 45.100 0.205 0.000 0.923 134 G HN 0.696 nan 8.290 nan 0.000 0.485 135 Y N -1.665 118.600 120.300 -0.059 0.000 2.625 135 Y HA 0.686 5.234 4.550 -0.004 0.000 0.338 135 Y C -1.103 174.609 175.900 -0.312 0.000 1.123 135 Y CA -1.847 56.110 58.100 -0.237 0.000 1.046 135 Y CB 1.524 39.765 38.460 -0.365 0.000 1.299 135 Y HN 0.383 nan 8.280 nan 0.000 0.464 136 V N 3.149 122.781 119.914 -0.469 0.000 2.276 136 V HA 0.277 4.395 4.120 -0.004 0.000 0.268 136 V C -1.804 173.910 176.094 -0.634 0.000 1.032 136 V CA -1.508 60.513 62.300 -0.465 0.000 0.810 136 V CB 0.966 32.636 31.823 -0.257 0.000 1.060 136 V HN 0.803 nan 8.190 nan 0.000 0.446 137 P HA -0.147 nan 4.420 nan 0.000 0.221 137 P C 1.217 178.501 177.300 -0.028 0.000 1.145 137 P CA 1.529 64.389 63.100 -0.399 0.000 0.795 137 P CB 0.151 31.773 31.700 -0.130 0.000 0.775 138 T N -4.781 109.732 114.554 -0.069 0.000 3.086 138 T HA 0.118 4.466 4.350 -0.004 0.000 0.250 138 T C 0.868 175.597 174.700 0.049 0.000 1.074 138 T CA -0.285 61.823 62.100 0.013 0.000 0.988 138 T CB -0.589 68.268 68.868 -0.020 0.000 0.988 138 T HN 0.007 nan 8.240 nan 0.000 0.530 139 S N 0.345 116.079 115.700 0.057 0.000 2.548 139 S HA 0.489 4.957 4.470 -0.004 0.000 0.277 139 S C 1.676 176.376 174.600 0.168 0.000 1.315 139 S CA -0.180 58.077 58.200 0.095 0.000 1.050 139 S CB 0.668 63.908 63.200 0.066 0.000 0.918 139 S HN 0.453 nan 8.310 nan 0.000 0.497 140 G N 3.096 111.973 108.800 0.127 0.000 2.509 140 G HA2 0.070 4.028 3.960 -0.004 0.000 0.218 140 G HA3 0.070 4.028 3.960 -0.004 0.000 0.218 140 G C 1.313 176.291 174.900 0.129 0.000 1.124 140 G CA 0.596 45.768 45.100 0.120 0.000 0.776 140 G HN 0.931 nan 8.290 nan 0.000 0.547 141 A N 0.272 123.183 122.820 0.151 0.000 1.975 141 A HA 0.262 4.580 4.320 -0.004 0.000 0.215 141 A C 1.985 179.681 177.584 0.187 0.000 1.170 141 A CA 0.853 52.976 52.037 0.143 0.000 0.656 141 A CB -0.373 18.707 19.000 0.134 0.000 0.821 141 A HN 0.312 nan 8.150 nan 0.000 0.449 142 F N 0.271 120.265 119.950 0.072 0.000 2.171 142 F HA -0.121 4.404 4.527 -0.004 0.000 0.300 142 F C 1.757 177.629 175.800 0.121 0.000 1.090 142 F CA 1.557 59.626 58.000 0.114 0.000 1.293 142 F CB -0.234 38.832 39.000 0.111 0.000 1.013 142 F HN 0.201 nan 8.300 nan 0.000 0.486 143 L N 0.312 121.599 121.223 0.107 0.000 2.109 143 L HA -0.109 4.228 4.340 -0.004 0.000 0.207 143 L C 2.344 179.198 176.870 -0.027 0.000 1.086 143 L CA 1.614 56.452 54.840 -0.005 0.000 0.760 143 L CB -0.846 41.251 42.059 0.064 0.000 0.910 143 L HN 0.029 nan 8.230 nan 0.000 0.437 144 E N -0.543 119.667 120.200 0.016 0.000 2.110 144 E HA -0.288 4.060 4.350 -0.004 0.000 0.193 144 E C 2.074 178.654 176.600 -0.033 0.000 0.988 144 E CA 1.257 57.661 56.400 0.007 0.000 0.804 144 E CB 0.022 29.742 29.700 0.032 0.000 0.745 144 E HN 0.564 nan 8.360 nan 0.000 0.458 145 Q N 0.588 120.356 119.800 -0.052 0.000 2.084 145 Q HA -0.124 4.213 4.340 -0.004 0.000 0.202 145 Q C 2.059 177.951 176.000 -0.181 0.000 0.978 145 Q CA 1.181 56.915 55.803 -0.115 0.000 0.844 145 Q CB -0.205 28.485 28.738 -0.080 0.000 0.898 145 Q HN 0.175 nan 8.270 nan 0.000 0.426 146 I N -0.087 120.375 120.570 -0.181 0.000 2.163 146 I HA -0.223 3.945 4.170 -0.004 0.000 0.243 146 I C 2.245 178.300 176.117 -0.104 0.000 1.085 146 I CA 0.930 62.138 61.300 -0.155 0.000 1.347 146 I CB -1.360 36.538 38.000 -0.170 0.000 1.044 146 I HN 0.122 nan 8.210 nan 0.000 0.408 147 V N 1.364 121.238 119.914 -0.067 0.000 2.407 147 V HA -0.246 3.872 4.120 -0.004 0.000 0.248 147 V C 2.790 178.870 176.094 -0.023 0.000 1.055 147 V CA 1.794 64.083 62.300 -0.018 0.000 1.049 147 V CB -1.077 30.750 31.823 0.006 0.000 0.662 147 V HN 0.469 nan 8.190 nan 0.000 0.455 148 A N -0.350 122.438 122.820 -0.053 0.000 1.929 148 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 148 A C 2.173 179.705 177.584 -0.086 0.000 1.176 148 A CA 1.466 53.469 52.037 -0.057 0.000 0.628 148 A CB -0.462 18.498 19.000 -0.066 0.000 0.816 148 A HN 0.485 nan 8.150 nan 0.000 0.444 149 I N -0.166 120.320 120.570 -0.141 0.000 2.226 149 I HA -0.226 3.941 4.170 -0.004 0.000 0.245 149 I C 2.280 178.345 176.117 -0.087 0.000 1.100 149 I CA 1.169 62.368 61.300 -0.168 0.000 1.374 149 I CB -0.203 37.634 38.000 -0.272 0.000 1.057 149 I HN 0.165 nan 8.210 nan 0.000 0.413 150 V N 0.692 120.580 119.914 -0.044 0.000 2.358 150 V HA -0.261 3.856 4.120 -0.004 0.000 0.246 150 V C 2.329 178.431 176.094 0.012 0.000 1.047 150 V CA 1.747 64.055 62.300 0.014 0.000 1.035 150 V CB -0.719 31.156 31.823 0.087 0.000 0.658 150 V HN 0.390 nan 8.190 nan 0.000 0.452 151 K N -0.115 120.286 120.400 0.003 0.000 2.097 151 K HA -0.019 4.299 4.320 -0.004 0.000 0.205 151 K C 2.034 178.628 176.600 -0.011 0.000 1.050 151 K CA 1.188 57.476 56.287 0.002 0.000 0.938 151 K CB -0.174 32.329 32.500 0.004 0.000 0.718 151 K HN 0.371 nan 8.250 nan 0.000 0.442 152 L N 0.274 121.480 121.223 -0.028 0.000 2.249 152 L HA -0.028 4.310 4.340 -0.004 0.000 0.207 152 L C 1.622 178.471 176.870 -0.036 0.000 1.090 152 L CA 0.775 55.594 54.840 -0.034 0.000 0.802 152 L CB 0.155 42.184 42.059 -0.051 0.000 0.947 152 L HN -0.007 nan 8.230 nan 0.000 0.453 153 K N -0.314 120.061 120.400 -0.041 0.000 2.477 153 K HA 0.383 4.701 4.320 -0.004 0.000 0.208 153 K C 0.418 177.008 176.600 -0.017 0.000 1.117 153 K CA 0.616 56.882 56.287 -0.036 0.000 1.039 153 K CB 1.601 34.067 32.500 -0.057 0.000 0.937 153 K HN 0.191 nan 8.250 nan 0.000 0.570 154 G N 1.932 110.729 108.800 -0.005 0.000 2.663 154 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.686 154 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.686 154 G C 0.447 175.368 174.900 0.034 0.000 1.288 154 G CA -0.019 45.090 45.100 0.015 0.000 0.836 154 G HN 0.113 nan 8.290 nan 0.000 0.584 155 E N 0.061 120.300 120.200 0.066 0.000 2.077 155 E HA -0.047 4.301 4.350 -0.004 0.000 0.193 155 E C 2.767 179.403 176.600 0.060 0.000 0.989 155 E CA 1.948 58.410 56.400 0.103 0.000 0.800 155 E CB -0.276 29.520 29.700 0.159 0.000 0.746 155 E HN 1.126 nan 8.360 nan 0.000 0.452 156 A N 1.261 124.108 122.820 0.046 0.000 1.908 156 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 156 A C 2.388 179.995 177.584 0.038 0.000 1.181 156 A CA 1.917 53.977 52.037 0.038 0.000 0.627 156 A CB -0.744 18.274 19.000 0.030 0.000 0.818 156 A HN 0.426 nan 8.150 nan 0.000 0.445 157 A N -0.467 122.369 122.820 0.027 0.000 1.969 157 A HA 0.261 4.579 4.320 -0.004 0.000 0.218 157 A C 2.415 180.029 177.584 0.050 0.000 1.169 157 A CA 1.732 53.785 52.037 0.026 0.000 0.635 157 A CB -0.772 18.221 19.000 -0.012 0.000 0.810 157 A HN 0.997 nan 8.150 nan 0.000 0.445 158 A N -0.831 122.010 122.820 0.034 0.000 1.929 158 A HA 0.067 4.385 4.320 -0.004 0.000 0.216 158 A C 2.007 179.647 177.584 0.095 0.000 1.176 158 A CA 1.568 53.636 52.037 0.051 0.000 0.628 158 A CB -0.387 18.609 19.000 -0.007 0.000 0.816 158 A HN 0.524 nan 8.150 nan 0.000 0.444 159 L N -0.517 120.740 121.223 0.057 0.000 2.341 159 L HA 0.103 4.441 4.340 -0.004 0.000 0.214 159 L C 2.114 179.022 176.870 0.063 0.000 1.115 159 L CA 1.866 56.731 54.840 0.042 0.000 0.820 159 L CB -0.367 41.705 42.059 0.021 0.000 0.944 159 L HN 0.438 nan 8.230 nan 0.000 0.452 160 K N -1.792 118.663 120.400 0.091 0.000 2.103 160 K HA -0.221 4.096 4.320 -0.004 0.000 0.204 160 K C 2.083 178.776 176.600 0.154 0.000 1.052 160 K CA 1.263 57.610 56.287 0.101 0.000 0.945 160 K CB -0.360 32.197 32.500 0.095 0.000 0.722 160 K HN 0.373 nan 8.250 nan 0.000 0.443 161 W N 1.763 123.050 121.300 -0.022 0.000 2.378 161 W HA -0.124 4.533 4.660 -0.004 0.000 0.313 161 W C 1.496 177.992 176.519 -0.040 0.000 1.197 161 W CA 1.284 58.612 57.345 -0.027 0.000 1.304 161 W CB -0.476 28.951 29.460 -0.054 0.000 1.148 161 W HN -0.030 nan 8.180 nan 0.000 0.494 162 L N 0.664 121.881 121.223 -0.011 0.000 2.012 162 L HA -0.270 4.068 4.340 -0.004 0.000 0.210 162 L C 2.502 179.263 176.870 -0.182 0.000 1.073 162 L CA 1.901 56.622 54.840 -0.198 0.000 0.748 162 L CB -0.955 41.072 42.059 -0.053 0.000 0.891 162 L HN -0.053 nan 8.230 nan 0.000 0.431 163 K N -0.238 120.115 120.400 -0.078 0.000 2.211 163 K HA -0.079 4.239 4.320 -0.004 0.000 0.203 163 K C 2.066 178.616 176.600 -0.083 0.000 1.050 163 K CA 1.090 57.335 56.287 -0.069 0.000 0.945 163 K CB -0.314 32.171 32.500 -0.026 0.000 0.732 163 K HN 0.405 nan 8.250 nan 0.000 0.451 164 G N 1.141 109.916 108.800 -0.042 0.000 2.421 164 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.217 164 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.217 164 G C 1.440 176.354 174.900 0.024 0.000 1.143 164 G CA 0.186 45.335 45.100 0.082 0.000 0.784 164 G HN 0.078 nan 8.290 nan 0.000 0.541 165 L N -0.204 120.857 121.223 -0.270 0.000 2.156 165 L HA 0.056 4.394 4.340 -0.004 0.000 0.208 165 L C 2.729 179.411 176.870 -0.314 0.000 1.095 165 L CA 1.093 55.656 54.840 -0.463 0.000 0.770 165 L CB -0.149 41.269 42.059 -1.069 0.000 0.914 165 L HN 0.173 nan 8.230 nan 0.000 0.439 166 K N 0.831 121.089 120.400 -0.237 0.000 2.097 166 K HA -0.237 4.081 4.320 -0.004 0.000 0.205 166 K C 1.937 178.468 176.600 -0.117 0.000 1.050 166 K CA 1.546 57.779 56.287 -0.089 0.000 0.938 166 K CB 0.014 32.466 32.500 -0.079 0.000 0.718 166 K HN 0.096 nan 8.250 nan 0.000 0.442 167 E N -1.284 118.768 120.200 -0.246 0.000 2.230 167 E HA -0.076 4.272 4.350 -0.004 0.000 0.192 167 E C 0.847 177.115 176.600 -0.554 0.000 0.987 167 E CA 1.277 57.392 56.400 -0.475 0.000 0.841 167 E CB 0.001 29.240 29.700 -0.768 0.000 0.783 167 E HN 0.553 nan 8.360 nan 0.000 0.481 168 Y N -1.765 118.542 120.300 0.011 0.000 2.512 168 Y HA 0.439 4.986 4.550 -0.004 0.000 0.268 168 Y C 1.371 177.320 175.900 0.082 0.000 1.102 168 Y CA -0.207 57.924 58.100 0.051 0.000 1.261 168 Y CB 0.048 38.555 38.460 0.078 0.000 1.250 168 Y HN 0.030 nan 8.280 nan 0.000 0.506 169 G N 1.177 110.109 108.800 0.220 0.000 2.588 169 G HA2 0.384 4.341 3.960 -0.004 0.000 0.278 169 G HA3 0.384 4.341 3.960 -0.004 0.000 0.278 169 G C -1.001 174.045 174.900 0.242 0.000 1.307 169 G CA -0.511 44.749 45.100 0.266 0.000 1.016 169 G HN 0.041 nan 8.290 nan 0.000 0.503 170 K N 0.669 121.162 120.400 0.156 0.000 2.507 170 K HA 0.424 4.742 4.320 -0.004 0.000 0.252 170 K C -2.686 173.550 176.600 -0.607 0.000 0.943 170 K CA -1.905 54.273 56.287 -0.181 0.000 0.808 170 K CB 2.796 35.179 32.500 -0.196 0.000 1.142 170 K HN 0.246 nan 8.250 nan 0.000 0.426 171 P HA 0.164 nan 4.420 nan 0.000 0.278 171 P C -1.396 175.370 177.300 -0.890 0.000 1.238 171 P CA -0.234 62.232 63.100 -1.057 0.000 0.794 171 P CB 0.624 31.861 31.700 -0.771 0.000 0.955 172 Y N -0.210 119.800 120.300 -0.484 0.000 2.442 172 Y HA 0.402 4.949 4.550 -0.004 0.000 0.344 172 Y C 1.538 177.277 175.900 -0.269 0.000 0.976 172 Y CA -0.619 57.294 58.100 -0.311 0.000 1.040 172 Y CB 1.751 40.044 38.460 -0.277 0.000 1.228 172 Y HN 0.443 nan 8.280 nan 0.000 0.451 173 A N 2.790 125.584 122.820 -0.043 0.000 1.870 173 A HA -0.138 4.179 4.320 -0.004 0.000 0.219 173 A C 0.804 178.346 177.584 -0.069 0.000 1.224 173 A CA 1.794 53.792 52.037 -0.065 0.000 0.650 173 A CB -0.213 18.764 19.000 -0.038 0.000 0.836 173 A HN 0.541 nan 8.150 nan 0.000 0.454 174 K N -2.359 118.003 120.400 -0.064 0.000 2.349 174 K HA 0.354 4.671 4.320 -0.004 0.000 0.243 174 K C 0.228 176.720 176.600 -0.180 0.000 1.058 174 K CA -0.832 55.398 56.287 -0.095 0.000 0.871 174 K CB 0.260 32.727 32.500 -0.055 0.000 1.337 174 K HN 0.163 nan 8.250 nan 0.000 0.469 175 N N 0.685 119.216 118.700 -0.282 0.000 2.300 175 N HA -0.109 4.629 4.740 -0.004 0.000 0.179 175 N C 1.505 176.724 175.510 -0.485 0.000 1.016 175 N CA 1.283 54.020 53.050 -0.522 0.000 0.876 175 N CB 0.035 37.897 38.487 -1.041 0.000 0.979 175 N HN 0.593 nan 8.380 nan 0.000 0.432 176 S N 0.370 115.901 115.700 -0.281 0.000 2.368 176 S HA -0.046 4.422 4.470 -0.004 0.000 0.224 176 S C 2.211 176.682 174.600 -0.216 0.000 1.029 176 S CA 0.849 58.956 58.200 -0.156 0.000 0.988 176 S CB -0.789 62.406 63.200 -0.008 0.000 0.838 176 S HN -0.014 nan 8.310 nan 0.000 0.462 177 V N 2.695 122.497 119.914 -0.186 0.000 2.392 177 V HA -0.140 3.978 4.120 -0.004 0.000 0.249 177 V C 3.133 178.990 176.094 -0.396 0.000 1.059 177 V CA 1.746 63.933 62.300 -0.189 0.000 1.051 177 V CB -1.491 30.292 31.823 -0.067 0.000 0.658 177 V HN 0.685 nan 8.190 nan 0.000 0.455 178 A N -0.335 122.179 122.820 -0.510 0.000 1.898 178 A HA -0.149 4.168 4.320 -0.004 0.000 0.216 178 A C 2.133 179.373 177.584 -0.572 0.000 1.181 178 A CA 1.890 53.428 52.037 -0.832 0.000 0.620 178 A CB -0.494 18.166 19.000 -0.565 0.000 0.819 178 A HN 0.455 nan 8.150 nan 0.000 0.442 179 L N -0.102 120.878 121.223 -0.405 0.000 2.027 179 L HA -0.151 4.187 4.340 -0.004 0.000 0.206 179 L C 2.280 178.961 176.870 -0.315 0.000 1.074 179 L CA 2.300 56.954 54.840 -0.309 0.000 0.745 179 L CB -0.766 41.130 42.059 -0.272 0.000 0.898 179 L HN 0.487 nan 8.230 nan 0.000 0.433 180 Q N -0.757 118.834 119.800 -0.349 0.000 2.364 180 Q HA -0.037 4.301 4.340 -0.004 0.000 0.207 180 Q C 2.121 177.993 176.000 -0.213 0.000 0.970 180 Q CA 0.976 56.601 55.803 -0.296 0.000 0.888 180 Q CB -0.200 28.381 28.738 -0.262 0.000 0.951 180 Q HN 0.700 nan 8.270 nan 0.000 0.469 181 A N 0.046 122.692 122.820 -0.291 0.000 1.898 181 A HA -0.080 4.238 4.320 -0.004 0.000 0.214 181 A C 2.201 179.691 177.584 -0.156 0.000 1.183 181 A CA 0.925 52.812 52.037 -0.250 0.000 0.622 181 A CB -0.298 18.384 19.000 -0.529 0.000 0.824 181 A HN 0.202 nan 8.150 nan 0.000 0.444 182 V N 0.059 119.868 119.914 -0.176 0.000 2.453 182 V HA -0.168 3.950 4.120 -0.004 0.000 0.247 182 V C 2.494 178.572 176.094 -0.027 0.000 1.048 182 V CA 2.165 64.417 62.300 -0.080 0.000 1.049 182 V CB -0.634 31.140 31.823 -0.081 0.000 0.672 182 V HN 0.663 nan 8.190 nan 0.000 0.457 183 E N 1.024 121.202 120.200 -0.036 0.000 2.204 183 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 183 E C 1.922 178.550 176.600 0.047 0.000 0.989 183 E CA 1.128 57.556 56.400 0.046 0.000 0.824 183 E CB -0.256 29.466 29.700 0.037 0.000 0.756 183 E HN 0.549 nan 8.360 nan 0.000 0.477 184 N N -0.498 118.201 118.700 -0.002 0.000 2.409 184 N HA 0.015 4.753 4.740 -0.004 0.000 0.179 184 N C 0.943 176.454 175.510 0.002 0.000 1.032 184 N CA 1.198 54.251 53.050 0.005 0.000 0.898 184 N CB 0.518 38.999 38.487 -0.011 0.000 0.971 184 N HN 0.316 nan 8.380 nan 0.000 0.441 185 G N 0.774 109.574 108.800 -0.000 0.000 2.134 185 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.209 185 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.209 185 G C 0.639 175.549 174.900 0.016 0.000 0.993 185 G CA 0.239 45.341 45.100 0.004 0.000 0.669 185 G HN 0.382 nan 8.290 nan 0.000 0.519 186 E N -1.139 119.073 120.200 0.019 0.000 2.299 186 E HA 0.367 4.715 4.350 -0.004 0.000 0.193 186 E C 0.731 177.373 176.600 0.070 0.000 0.998 186 E CA 1.018 57.444 56.400 0.043 0.000 0.851 186 E CB 0.931 30.664 29.700 0.055 0.000 0.795 186 E HN 0.489 nan 8.360 nan 0.000 0.492 187 V N 0.444 120.397 119.914 0.065 0.000 2.969 187 V HA 0.019 4.137 4.120 -0.004 0.000 0.304 187 V C -0.656 175.494 176.094 0.093 0.000 1.192 187 V CA -0.537 61.822 62.300 0.098 0.000 0.962 187 V CB 2.161 34.069 31.823 0.141 0.000 1.045 187 V HN -0.107 nan 8.190 nan 0.000 0.428 188 D N 3.289 123.773 120.400 0.140 0.000 2.106 188 D HA 0.129 4.767 4.640 -0.004 0.000 0.191 188 D C 0.568 176.982 176.300 0.190 0.000 0.997 188 D CA 2.404 56.514 54.000 0.183 0.000 0.834 188 D CB 0.137 41.097 40.800 0.266 0.000 0.956 188 D HN 0.931 nan 8.370 nan 0.000 0.448 189 A N -1.484 121.433 122.820 0.161 0.000 2.568 189 A HA 0.855 5.173 4.320 -0.004 0.000 0.291 189 A C -1.667 175.890 177.584 -0.044 0.000 1.159 189 A CA -0.027 52.046 52.037 0.061 0.000 0.679 189 A CB 1.448 20.476 19.000 0.047 0.000 1.285 189 A HN 0.252 nan 8.150 nan 0.000 0.428 190 A N -0.643 122.096 122.820 -0.134 0.000 2.605 190 A HA 0.609 4.927 4.320 -0.004 0.000 0.294 190 A C -2.106 175.364 177.584 -0.190 0.000 1.062 190 A CA -0.489 51.456 52.037 -0.153 0.000 0.682 190 A CB 0.694 19.595 19.000 -0.164 0.000 1.278 190 A HN 1.096 nan 8.150 nan 0.000 0.410 191 L N 2.590 123.728 121.223 -0.142 0.000 2.278 191 L HA 0.674 5.012 4.340 -0.004 0.000 0.287 191 L C 0.298 177.116 176.870 -0.087 0.000 1.072 191 L CA 0.313 55.098 54.840 -0.092 0.000 0.819 191 L CB 0.030 42.120 42.059 0.052 0.000 1.176 191 L HN 0.703 nan 8.230 nan 0.000 0.435 192 I N -0.364 120.131 120.570 -0.126 0.000 3.493 192 I HA 0.646 4.814 4.170 -0.004 0.000 0.315 192 I C -0.773 175.259 176.117 -0.142 0.000 1.202 192 I CA -1.135 60.057 61.300 -0.180 0.000 0.943 192 I CB 2.101 39.936 38.000 -0.275 0.000 1.349 192 I HN 0.210 nan 8.210 nan 0.000 0.480 193 N N 2.736 121.328 118.700 -0.179 0.000 2.487 193 N HA 0.205 4.943 4.740 -0.004 0.000 0.292 193 N C 0.641 176.074 175.510 -0.129 0.000 1.108 193 N CA -0.480 52.489 53.050 -0.136 0.000 0.956 193 N CB 1.194 39.562 38.487 -0.198 0.000 1.176 193 N HN 0.810 nan 8.380 nan 0.000 0.484 194 N N 2.170 120.872 118.700 0.003 0.000 2.069 194 N HA -0.269 4.469 4.740 -0.004 0.000 0.191 194 N C 1.463 177.142 175.510 0.281 0.000 1.031 194 N CA 1.834 54.999 53.050 0.190 0.000 0.852 194 N CB -0.695 38.053 38.487 0.435 0.000 1.018 194 N HN 0.754 nan 8.380 nan 0.000 0.423 195 Y N -1.008 119.445 120.300 0.254 0.000 2.403 195 Y HA -0.052 4.496 4.550 -0.003 0.000 0.291 195 Y C 2.016 177.973 175.900 0.095 0.000 1.143 195 Y CA 0.528 58.693 58.100 0.109 0.000 1.257 195 Y CB -1.103 37.295 38.460 -0.104 0.000 0.984 195 Y HN -0.112 nan 8.280 nan 0.000 0.550 196 Y N -0.881 119.309 120.300 -0.183 0.000 2.145 196 Y HA -0.239 4.309 4.550 -0.003 0.000 0.286 196 Y C 2.408 178.358 175.900 0.083 0.000 1.145 196 Y CA 1.696 59.768 58.100 -0.046 0.000 1.148 196 Y CB -0.845 37.512 38.460 -0.171 0.000 0.981 196 Y HN 0.360 nan 8.280 nan 0.000 0.507 197 W N 0.080 121.452 121.300 0.121 0.000 2.407 197 W HA -0.153 4.505 4.660 -0.003 0.000 0.305 197 W C 2.280 178.864 176.519 0.108 0.000 1.196 197 W CA 2.138 59.532 57.345 0.081 0.000 1.311 197 W CB -0.727 28.694 29.460 -0.065 0.000 1.135 197 W HN 0.142 nan 8.180 nan 0.000 0.514 198 H N -0.584 118.659 119.070 0.288 0.000 2.422 198 H HA -0.127 4.427 4.556 -0.003 0.000 0.298 198 H C 2.258 177.622 175.328 0.060 0.000 1.098 198 H CA 2.162 58.302 56.048 0.153 0.000 1.315 198 H CB -0.350 29.544 29.762 0.220 0.000 1.382 198 H HN 0.219 nan 8.280 nan 0.000 0.523 199 A N 0.213 123.139 122.820 0.176 0.000 1.898 199 A HA -0.122 4.196 4.320 -0.004 0.000 0.214 199 A C 2.044 179.664 177.584 0.060 0.000 1.183 199 A CA 0.986 53.115 52.037 0.153 0.000 0.622 199 A CB -0.748 18.323 19.000 0.118 0.000 0.824 199 A HN 0.440 nan 8.150 nan 0.000 0.444 200 F N 1.343 121.205 119.950 -0.146 0.000 2.126 200 F HA -0.101 4.424 4.527 -0.004 0.000 0.299 200 F C 2.455 178.076 175.800 -0.299 0.000 1.096 200 F CA 1.097 58.979 58.000 -0.197 0.000 1.255 200 F CB -0.531 38.344 39.000 -0.208 0.000 0.997 200 F HN 0.237 nan 8.300 nan 0.000 0.479 201 A N 0.556 123.012 122.820 -0.608 0.000 1.898 201 A HA -0.190 4.128 4.320 -0.004 0.000 0.216 201 A C 2.406 179.738 177.584 -0.419 0.000 1.181 201 A CA 1.624 53.224 52.037 -0.728 0.000 0.620 201 A CB -0.870 17.426 19.000 -1.174 0.000 0.819 201 A HN 0.479 nan 8.150 nan 0.000 0.442 202 R N -0.117 120.240 120.500 -0.238 0.000 2.096 202 R HA -0.166 4.172 4.340 -0.004 0.000 0.235 202 R C 2.114 178.320 176.300 -0.156 0.000 1.127 202 R CA 1.794 57.812 56.100 -0.136 0.000 0.968 202 R CB -0.266 30.026 30.300 -0.013 0.000 0.861 202 R HN 0.712 nan 8.270 nan 0.000 0.440 203 E N 0.085 120.178 120.200 -0.177 0.000 2.046 203 E HA -0.152 4.195 4.350 -0.004 0.000 0.190 203 E C 1.386 177.846 176.600 -0.233 0.000 0.982 203 E CA 0.885 57.187 56.400 -0.163 0.000 0.800 203 E CB 0.244 29.875 29.700 -0.115 0.000 0.756 203 E HN 0.147 nan 8.360 nan 0.000 0.449 204 K N -0.345 119.815 120.400 -0.401 0.000 2.186 204 K HA 0.095 4.412 4.320 -0.004 0.000 0.202 204 K C 0.491 176.922 176.600 -0.281 0.000 1.052 204 K CA 0.908 56.954 56.287 -0.401 0.000 0.965 204 K CB 0.644 32.726 32.500 -0.696 0.000 0.746 204 K HN 0.266 nan 8.250 nan 0.000 0.457 205 G N 1.097 109.733 108.800 -0.272 0.000 3.445 205 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.686 205 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.686 205 G C 0.320 175.103 174.900 -0.196 0.000 1.113 205 G CA -0.095 44.892 45.100 -0.188 0.000 0.974 205 G HN -0.035 nan 8.290 nan 0.000 0.492 206 V N 2.392 122.212 119.914 -0.157 0.000 2.660 206 V HA -0.207 3.911 4.120 -0.004 0.000 0.257 206 V C 2.517 178.568 176.094 -0.073 0.000 1.088 206 V CA 2.967 65.205 62.300 -0.103 0.000 1.106 206 V CB -0.021 31.801 31.823 -0.002 0.000 0.686 206 V HN 0.778 nan 8.190 nan 0.000 0.481 207 Q N -0.298 119.454 119.800 -0.080 0.000 2.436 207 Q HA -0.059 4.279 4.340 -0.004 0.000 0.209 207 Q C 1.505 177.425 176.000 -0.132 0.000 0.965 207 Q CA 1.325 57.083 55.803 -0.076 0.000 0.910 207 Q CB -0.421 28.286 28.738 -0.053 0.000 0.980 207 Q HN 0.826 nan 8.270 nan 0.000 0.491 208 N N -0.850 117.752 118.700 -0.163 0.000 2.254 208 N HA 0.066 4.803 4.740 -0.004 0.000 0.190 208 N C -0.440 174.914 175.510 -0.261 0.000 1.107 208 N CA -0.080 52.853 53.050 -0.196 0.000 0.869 208 N CB 1.090 39.488 38.487 -0.148 0.000 0.983 208 N HN -0.130 nan 8.380 nan 0.000 0.487 209 V N 1.393 121.172 119.914 -0.225 0.000 2.439 209 V HA 0.100 4.218 4.120 -0.004 0.000 0.282 209 V C 0.507 176.529 176.094 -0.121 0.000 1.039 209 V CA -0.395 61.842 62.300 -0.105 0.000 0.913 209 V CB 1.305 33.103 31.823 -0.042 0.000 0.983 209 V HN 0.362 nan 8.190 nan 0.000 0.460 210 H N 1.599 120.753 119.070 0.139 0.000 2.575 210 H HA 0.110 4.664 4.556 -0.003 0.000 0.267 210 H C 0.992 176.355 175.328 0.059 0.000 0.966 210 H CA 0.508 56.610 56.048 0.090 0.000 1.165 210 H CB 0.642 30.444 29.762 0.067 0.000 1.433 210 H HN 0.717 nan 8.280 nan 0.000 0.544 211 T N -0.219 114.474 114.554 0.233 0.000 2.928 211 T HA 0.625 4.972 4.350 -0.004 0.000 0.284 211 T C 0.404 175.045 174.700 -0.099 0.000 1.008 211 T CA -0.937 61.203 62.100 0.067 0.000 1.057 211 T CB 2.547 71.524 68.868 0.182 0.000 1.018 211 T HN -0.016 nan 8.240 nan 0.000 0.493 212 R N 0.864 120.969 120.500 -0.658 0.000 2.836 212 R HA 0.564 4.902 4.340 -0.004 0.000 0.269 212 R C -0.857 174.891 176.300 -0.920 0.000 1.010 212 R CA -0.957 54.592 56.100 -0.919 0.000 0.930 212 R CB 1.781 31.670 30.300 -0.685 0.000 1.218 212 R HN 0.681 nan 8.270 nan 0.000 0.473 213 L N 1.306 122.084 121.223 -0.740 0.000 2.334 213 L HA 0.487 4.825 4.340 -0.004 0.000 0.275 213 L C 0.391 177.262 176.870 0.002 0.000 1.036 213 L CA -0.758 53.839 54.840 -0.405 0.000 0.807 213 L CB 1.243 42.991 42.059 -0.519 0.000 1.231 213 L HN 0.492 nan 8.230 nan 0.000 0.438 214 N N 1.643 120.278 118.700 -0.108 0.000 2.296 214 N HA 0.425 5.163 4.740 -0.004 0.000 0.294 214 N C -1.880 173.481 175.510 -0.248 0.000 1.033 214 N CA -0.378 52.667 53.050 -0.008 0.000 0.839 214 N CB 1.821 40.292 38.487 -0.026 0.000 1.395 214 N HN 0.255 nan 8.380 nan 0.000 0.479 215 F N 2.342 122.317 119.950 0.041 0.000 2.449 215 F HA 0.239 4.764 4.527 -0.004 0.000 0.342 215 F C 1.554 177.382 175.800 0.046 0.000 1.127 215 F CA -0.917 57.104 58.000 0.035 0.000 0.975 215 F CB 1.663 40.681 39.000 0.030 0.000 1.146 215 F HN 0.316 nan 8.300 nan 0.000 0.444 216 V N 1.263 121.283 119.914 0.176 0.000 2.548 216 V HA 0.039 4.157 4.120 -0.004 0.000 0.249 216 V C 1.320 177.567 176.094 0.255 0.000 1.055 216 V CA 0.721 63.124 62.300 0.171 0.000 1.065 216 V CB -0.953 30.930 31.823 0.100 0.000 0.681 216 V HN 0.949 nan 8.190 nan 0.000 0.462 217 R N -1.169 119.427 120.500 0.160 0.000 3.860 217 R HA -0.306 4.032 4.340 -0.004 0.000 0.460 217 R C 0.706 177.056 176.300 0.082 0.000 0.241 217 R CA 1.198 57.316 56.100 0.030 0.000 1.452 217 R CB -1.704 28.491 30.300 -0.175 0.000 1.021 217 R HN 0.720 nan 8.270 nan 0.000 0.555 218 H N 1.543 120.614 119.070 0.002 0.000 2.781 218 H HA -0.164 4.390 4.556 -0.003 0.000 0.301 218 H C 0.174 175.494 175.328 -0.015 0.000 1.124 218 H CA 1.125 57.168 56.048 -0.008 0.000 1.154 218 H CB -0.999 28.758 29.762 -0.009 0.000 1.355 218 H HN 0.470 nan 8.280 nan 0.000 0.385 219 R N -2.091 118.434 120.500 0.041 0.000 3.953 219 R HA -0.186 4.152 4.340 -0.004 0.000 0.340 219 R C 0.005 176.313 176.300 0.013 0.000 1.195 219 R CA 1.168 57.280 56.100 0.019 0.000 0.929 219 R CB -2.288 28.021 30.300 0.015 0.000 1.402 219 R HN 0.701 nan 8.270 nan 0.000 0.540 220 D N 0.493 120.910 120.400 0.028 0.000 2.368 220 D HA 0.130 4.768 4.640 -0.004 0.000 0.240 220 D C -1.092 175.178 176.300 -0.049 0.000 1.169 220 D CA -1.343 52.650 54.000 -0.012 0.000 0.906 220 D CB 0.818 41.621 40.800 0.004 0.000 1.187 220 D HN -0.123 nan 8.370 nan 0.000 0.435 221 P HA 0.019 nan 4.420 nan 0.000 0.220 221 P C 1.069 178.285 177.300 -0.139 0.000 1.148 221 P CA 1.097 64.111 63.100 -0.143 0.000 0.803 221 P CB 0.119 31.679 31.700 -0.235 0.000 0.782 222 G N -0.262 108.463 108.800 -0.126 0.000 2.625 222 G HA2 -0.084 3.874 3.960 -0.004 0.000 0.214 222 G HA3 -0.084 3.874 3.960 -0.004 0.000 0.214 222 G C 1.240 176.120 174.900 -0.033 0.000 1.132 222 G CA 0.590 45.640 45.100 -0.083 0.000 0.782 222 G HN 0.333 nan 8.290 nan 0.000 0.538 223 A N -0.111 122.698 122.820 -0.017 0.000 2.337 223 A HA 0.501 4.819 4.320 -0.004 0.000 0.227 223 A C 0.815 178.391 177.584 -0.013 0.000 1.259 223 A CA -0.547 51.497 52.037 0.012 0.000 0.870 223 A CB -0.115 18.900 19.000 0.024 0.000 0.927 223 A HN 0.333 nan 8.150 nan 0.000 0.497 224 L N 1.157 122.361 121.223 -0.031 0.000 2.601 224 L HA 0.147 4.485 4.340 -0.004 0.000 0.277 224 L C -0.390 176.447 176.870 -0.054 0.000 1.219 224 L CA 0.852 55.670 54.840 -0.036 0.000 0.915 224 L CB 0.360 42.394 42.059 -0.042 0.000 1.160 224 L HN 0.081 nan 8.230 nan 0.000 0.494 225 V N 4.200 124.059 119.914 -0.093 0.000 2.513 225 V HA 0.578 4.695 4.120 -0.004 0.000 0.299 225 V C 0.167 176.071 176.094 -0.318 0.000 1.035 225 V CA -0.247 61.914 62.300 -0.231 0.000 0.889 225 V CB 1.927 33.535 31.823 -0.359 0.000 0.988 225 V HN 0.917 nan 8.190 nan 0.000 0.440 226 T N 1.399 115.758 114.554 -0.326 0.000 2.823 226 T HA 0.739 5.087 4.350 -0.004 0.000 0.279 226 T C -0.948 173.522 174.700 -0.384 0.000 0.998 226 T CA -0.536 61.427 62.100 -0.228 0.000 0.994 226 T CB 1.025 69.860 68.868 -0.054 0.000 0.960 226 T HN 0.331 nan 8.240 nan 0.000 0.448 227 Y N 0.742 121.048 120.300 0.011 0.000 2.453 227 Y HA 0.635 5.182 4.550 -0.004 0.000 0.326 227 Y C 0.921 176.794 175.900 -0.044 0.000 1.186 227 Y CA -0.852 57.250 58.100 0.003 0.000 1.200 227 Y CB 1.880 40.357 38.460 0.028 0.000 1.247 227 Y HN 0.729 nan 8.280 nan 0.000 0.482 228 S N -0.088 115.677 115.700 0.108 0.000 2.664 228 S HA 0.903 5.371 4.470 -0.004 0.000 0.304 228 S C -0.111 174.499 174.600 0.017 0.000 1.099 228 S CA -0.491 57.693 58.200 -0.026 0.000 1.003 228 S CB 1.795 64.938 63.200 -0.097 0.000 1.092 228 S HN 0.981 nan 8.310 nan 0.000 0.525 229 G N -0.524 108.242 108.800 -0.056 0.000 2.550 229 G HA2 0.735 4.693 3.960 -0.004 0.000 0.293 229 G HA3 0.735 4.693 3.960 -0.004 0.000 0.293 229 G C -1.927 172.990 174.900 0.029 0.000 1.402 229 G CA -0.152 44.969 45.100 0.036 0.000 0.784 229 G HN 0.987 nan 8.290 nan 0.000 0.482 230 A N -1.440 121.459 122.820 0.132 0.000 2.587 230 A HA 1.107 5.425 4.320 -0.004 0.000 0.293 230 A C -0.417 177.290 177.584 0.206 0.000 1.087 230 A CA 0.167 52.291 52.037 0.146 0.000 0.692 230 A CB 1.515 20.617 19.000 0.170 0.000 1.291 230 A HN 2.549 nan 8.150 nan 0.000 0.407 231 A N -0.282 122.671 122.820 0.220 0.000 2.609 231 A HA 0.750 5.067 4.320 -0.004 0.000 0.291 231 A C -1.435 176.273 177.584 0.207 0.000 1.096 231 A CA -0.421 51.761 52.037 0.243 0.000 0.684 231 A CB 0.949 20.135 19.000 0.309 0.000 1.282 231 A HN 1.580 nan 8.150 nan 0.000 0.412 232 V N 0.850 120.861 119.914 0.161 0.000 2.547 232 V HA 0.499 4.616 4.120 -0.004 0.000 0.299 232 V C -0.744 175.406 176.094 0.093 0.000 1.040 232 V CA -0.529 61.842 62.300 0.118 0.000 0.913 232 V CB 1.329 33.208 31.823 0.092 0.000 0.992 232 V HN 0.682 nan 8.190 nan 0.000 0.449 233 L N 4.053 125.308 121.223 0.054 0.000 2.312 233 L HA 0.426 4.764 4.340 -0.004 0.000 0.281 233 L C 1.403 178.281 176.870 0.013 0.000 1.070 233 L CA 0.209 55.059 54.840 0.017 0.000 0.805 233 L CB 0.584 42.618 42.059 -0.042 0.000 1.174 233 L HN 0.542 nan 8.230 nan 0.000 0.434 234 K N 0.706 121.114 120.400 0.013 0.000 2.211 234 K HA -0.136 4.182 4.320 -0.004 0.000 0.204 234 K C 1.598 178.199 176.600 0.001 0.000 1.047 234 K CA 1.491 57.785 56.287 0.012 0.000 0.935 234 K CB -0.001 32.506 32.500 0.012 0.000 0.728 234 K HN 0.798 nan 8.250 nan 0.000 0.452 235 S N 0.167 115.860 115.700 -0.012 0.000 2.607 235 S HA -0.011 4.457 4.470 -0.004 0.000 0.224 235 S C 0.852 175.441 174.600 -0.017 0.000 0.969 235 S CA -0.306 57.883 58.200 -0.018 0.000 0.927 235 S CB 0.078 63.258 63.200 -0.033 0.000 0.772 235 S HN 0.099 nan 8.310 nan 0.000 0.533 236 S N 0.968 116.661 115.700 -0.012 0.000 2.572 236 S HA 0.145 4.613 4.470 -0.004 0.000 0.279 236 S C 0.699 175.300 174.600 0.002 0.000 1.341 236 S CA -0.409 57.787 58.200 -0.007 0.000 1.043 236 S CB 0.614 63.816 63.200 0.004 0.000 0.887 236 S HN 0.578 nan 8.310 nan 0.000 0.516 237 Q N 2.377 122.179 119.800 0.003 0.000 2.219 237 Q HA 0.231 4.568 4.340 -0.004 0.000 0.209 237 Q C -0.483 175.523 176.000 0.011 0.000 0.854 237 Q CA -0.003 55.803 55.803 0.006 0.000 0.960 237 Q CB 0.209 28.950 28.738 0.004 0.000 1.116 237 Q HN 0.653 nan 8.270 nan 0.000 0.500 238 N N -0.057 118.652 118.700 0.015 0.000 2.588 238 N HA 0.122 4.860 4.740 -0.004 0.000 0.298 238 N C 0.140 175.670 175.510 0.034 0.000 1.718 238 N CA -0.126 52.937 53.050 0.022 0.000 0.888 238 N CB 0.691 39.190 38.487 0.020 0.000 1.389 238 N HN -0.032 nan 8.380 nan 0.000 0.491 239 K N 0.665 121.084 120.400 0.032 0.000 2.074 239 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 239 K C 1.285 177.917 176.600 0.054 0.000 1.048 239 K CA 1.756 58.067 56.287 0.041 0.000 0.926 239 K CB 0.018 32.538 32.500 0.033 0.000 0.713 239 K HN 0.504 nan 8.250 nan 0.000 0.444 240 D N 0.992 121.422 120.400 0.051 0.000 2.144 240 D HA -0.209 4.429 4.640 -0.004 0.000 0.200 240 D C 1.377 177.730 176.300 0.089 0.000 0.978 240 D CA 1.338 55.374 54.000 0.061 0.000 0.833 240 D CB -0.203 40.626 40.800 0.048 0.000 0.961 240 D HN 0.539 nan 8.370 nan 0.000 0.470 241 E N 0.330 120.588 120.200 0.098 0.000 2.489 241 E HA 0.250 4.598 4.350 -0.004 0.000 0.193 241 E C 1.789 178.497 176.600 0.180 0.000 1.057 241 E CA 0.343 56.838 56.400 0.159 0.000 0.866 241 E CB 0.191 29.972 29.700 0.135 0.000 0.916 241 E HN 0.312 nan 8.360 nan 0.000 0.500 242 A N 1.995 124.886 122.820 0.118 0.000 1.943 242 A HA 0.009 4.327 4.320 -0.004 0.000 0.213 242 A C 1.995 179.654 177.584 0.124 0.000 1.181 242 A CA 0.604 52.706 52.037 0.108 0.000 0.653 242 A CB -0.030 19.014 19.000 0.074 0.000 0.833 242 A HN 0.072 nan 8.150 nan 0.000 0.451 243 K N 0.263 120.726 120.400 0.106 0.000 2.155 243 K HA -0.052 4.265 4.320 -0.004 0.000 0.203 243 K C 1.880 178.541 176.600 0.101 0.000 1.052 243 K CA 1.302 57.644 56.287 0.091 0.000 0.948 243 K CB -0.101 32.444 32.500 0.074 0.000 0.728 243 K HN 0.350 nan 8.250 nan 0.000 0.448 244 K N 0.194 120.684 120.400 0.149 0.000 2.057 244 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 244 K C 1.943 178.627 176.600 0.140 0.000 1.050 244 K CA 1.191 57.602 56.287 0.208 0.000 0.935 244 K CB -0.174 32.519 32.500 0.322 0.000 0.715 244 K HN 0.041 nan 8.250 nan 0.000 0.439 245 F N 1.288 121.107 119.950 -0.218 0.000 2.186 245 F HA -0.173 4.352 4.527 -0.004 0.000 0.299 245 F C 1.846 177.474 175.800 -0.288 0.000 1.090 245 F CA 0.967 58.555 58.000 -0.686 0.000 1.307 245 F CB -0.117 38.443 39.000 -0.733 0.000 1.019 245 F HN -0.282 nan 8.300 nan 0.000 0.489 246 V N 0.040 119.870 119.914 -0.139 0.000 2.548 246 V HA -0.205 3.913 4.120 -0.004 0.000 0.249 246 V C 2.643 178.673 176.094 -0.107 0.000 1.055 246 V CA 1.521 63.735 62.300 -0.144 0.000 1.065 246 V CB -1.326 30.499 31.823 0.004 0.000 0.681 246 V HN 0.425 nan 8.190 nan 0.000 0.462 247 A N -0.660 122.145 122.820 -0.026 0.000 1.968 247 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 247 A C 2.061 179.660 177.584 0.024 0.000 1.169 247 A CA 1.504 53.551 52.037 0.017 0.000 0.638 247 A CB -0.601 18.441 19.000 0.069 0.000 0.812 247 A HN 0.506 nan 8.150 nan 0.000 0.446 248 F N 0.651 120.511 119.950 -0.151 0.000 2.186 248 F HA -0.060 4.465 4.527 -0.004 0.000 0.299 248 F C 1.844 177.513 175.800 -0.219 0.000 1.090 248 F CA 1.272 59.191 58.000 -0.136 0.000 1.307 248 F CB -0.169 38.752 39.000 -0.132 0.000 1.019 248 F HN 0.125 nan 8.300 nan 0.000 0.489 249 L N -0.327 120.708 121.223 -0.313 0.000 2.046 249 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 249 L C 2.680 179.422 176.870 -0.213 0.000 1.077 249 L CA 1.291 55.919 54.840 -0.354 0.000 0.747 249 L CB -1.195 40.621 42.059 -0.404 0.000 0.896 249 L HN 0.217 nan 8.230 nan 0.000 0.432 250 A N -0.145 122.589 122.820 -0.143 0.000 2.016 250 A HA 0.161 4.479 4.320 -0.004 0.000 0.217 250 A C 1.427 178.962 177.584 -0.081 0.000 1.162 250 A CA 0.812 52.804 52.037 -0.075 0.000 0.662 250 A CB -0.720 18.260 19.000 -0.033 0.000 0.812 250 A HN 0.365 nan 8.150 nan 0.000 0.450 251 G N -1.443 107.284 108.800 -0.122 0.000 2.580 251 G HA2 0.335 4.293 3.960 -0.004 0.000 0.278 251 G HA3 0.335 4.293 3.960 -0.004 0.000 0.278 251 G C 0.685 175.494 174.900 -0.152 0.000 1.212 251 G CA -0.016 45.022 45.100 -0.102 0.000 0.939 251 G HN 0.280 nan 8.290 nan 0.000 0.513 252 K N -0.568 119.784 120.400 -0.081 0.000 2.020 252 K HA -0.153 4.165 4.320 -0.004 0.000 0.212 252 K C 2.360 178.871 176.600 -0.148 0.000 1.050 252 K CA 2.055 58.303 56.287 -0.065 0.000 0.929 252 K CB -0.130 32.364 32.500 -0.009 0.000 0.714 252 K HN 0.647 nan 8.250 nan 0.000 0.443 253 E N -0.907 119.168 120.200 -0.208 0.000 2.038 253 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 253 E C 2.069 178.336 176.600 -0.555 0.000 1.000 253 E CA 1.262 57.498 56.400 -0.273 0.000 0.803 253 E CB -0.265 29.354 29.700 -0.136 0.000 0.750 253 E HN 0.528 nan 8.360 nan 0.000 0.448 254 G N 1.293 109.452 108.800 -1.068 0.000 2.446 254 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.217 254 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.217 254 G C 1.504 176.182 174.900 -0.370 0.000 1.168 254 G CA 0.568 45.084 45.100 -0.973 0.000 0.771 254 G HN 0.136 nan 8.290 nan 0.000 0.551 255 Q N 0.175 119.818 119.800 -0.261 0.000 2.135 255 Q HA -0.063 4.275 4.340 -0.004 0.000 0.204 255 Q C 2.731 178.687 176.000 -0.073 0.000 0.981 255 Q CA 1.044 56.776 55.803 -0.120 0.000 0.856 255 Q CB -0.260 28.430 28.738 -0.080 0.000 0.902 255 Q HN 0.497 nan 8.270 nan 0.000 0.425 256 R N 0.164 120.615 120.500 -0.082 0.000 2.092 256 R HA -0.019 4.319 4.340 -0.004 0.000 0.231 256 R C 2.300 178.595 176.300 -0.008 0.000 1.119 256 R CA 1.009 57.090 56.100 -0.032 0.000 0.970 256 R CB -0.290 29.994 30.300 -0.027 0.000 0.864 256 R HN 0.205 nan 8.270 nan 0.000 0.440 257 A N 1.267 124.075 122.820 -0.019 0.000 1.873 257 A HA -0.150 4.168 4.320 -0.004 0.000 0.215 257 A C 2.085 179.696 177.584 0.046 0.000 1.186 257 A CA 1.080 53.138 52.037 0.035 0.000 0.616 257 A CB -0.465 18.584 19.000 0.081 0.000 0.823 257 A HN 0.268 nan 8.150 nan 0.000 0.442 258 L N 0.524 121.763 121.223 0.027 0.000 2.046 258 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 258 L C 2.349 179.249 176.870 0.051 0.000 1.077 258 L CA 2.804 57.669 54.840 0.043 0.000 0.747 258 L CB -0.834 41.245 42.059 0.032 0.000 0.896 258 L HN 0.476 nan 8.230 nan 0.000 0.432 259 T N -3.249 111.333 114.554 0.046 0.000 3.252 259 T HA 0.264 4.612 4.350 -0.004 0.000 0.250 259 T C 1.401 176.203 174.700 0.170 0.000 1.123 259 T CA 0.399 62.552 62.100 0.088 0.000 1.006 259 T CB -0.349 68.547 68.868 0.046 0.000 0.992 259 T HN 0.377 nan 8.240 nan 0.000 0.547 260 A N 1.049 123.943 122.820 0.123 0.000 2.095 260 A HA 0.462 4.780 4.320 -0.004 0.000 0.212 260 A C 2.180 179.849 177.584 0.141 0.000 1.162 260 A CA 0.694 52.782 52.037 0.085 0.000 0.753 260 A CB 0.001 19.026 19.000 0.043 0.000 0.840 260 A HN 0.790 nan 8.150 nan 0.000 0.468 261 V N -4.162 115.877 119.914 0.208 0.000 3.480 261 V HA 0.446 4.564 4.120 -0.004 0.000 0.263 261 V C 0.365 176.612 176.094 0.254 0.000 1.442 261 V CA 0.199 62.635 62.300 0.228 0.000 1.053 261 V CB -0.286 31.602 31.823 0.108 0.000 0.846 261 V HN 0.247 nan 8.190 nan 0.000 0.440 262 R N 1.848 122.428 120.500 0.133 0.000 2.445 262 R HA 0.781 5.119 4.340 -0.004 0.000 0.308 262 R C 0.048 176.107 176.300 -0.400 0.000 0.961 262 R CA 0.161 56.203 56.100 -0.096 0.000 0.862 262 R CB 1.582 31.840 30.300 -0.069 0.000 1.144 262 R HN 0.316 nan 8.270 nan 0.000 0.447 263 A N 4.368 126.748 122.820 -0.733 0.000 3.117 263 A HA 0.225 4.542 4.320 -0.004 0.000 0.255 263 A C -0.424 176.892 177.584 -0.446 0.000 1.583 263 A CA -0.187 51.269 52.037 -0.969 0.000 1.234 263 A CB -0.583 17.791 19.000 -1.043 0.000 1.076 263 A HN 0.769 nan 8.150 nan 0.000 0.653 264 E N -0.529 119.478 120.200 -0.322 0.000 2.235 264 E HA 0.428 4.776 4.350 -0.004 0.000 0.265 264 E C -1.339 175.148 176.600 -0.188 0.000 0.940 264 E CA -0.786 55.522 56.400 -0.154 0.000 0.819 264 E CB 1.161 30.804 29.700 -0.096 0.000 1.206 264 E HN 0.515 nan 8.360 nan 0.000 0.409 265 Y N 1.585 121.861 120.300 -0.040 0.000 2.436 265 Y HA 0.162 4.709 4.550 -0.004 0.000 0.336 265 Y C -1.977 173.921 175.900 -0.004 0.000 1.049 265 Y CA -2.119 55.969 58.100 -0.020 0.000 1.294 265 Y CB 0.183 38.637 38.460 -0.010 0.000 1.179 265 Y HN 0.234 nan 8.280 nan 0.000 0.520 266 P HA 0.085 nan 4.420 nan 0.000 0.271 266 P C 0.299 177.651 177.300 0.085 0.000 1.226 266 P CA 0.121 63.256 63.100 0.059 0.000 0.765 266 P CB 0.759 32.472 31.700 0.022 0.000 0.835 267 L N 1.238 122.509 121.223 0.079 0.000 2.375 267 L HA 0.056 4.394 4.340 -0.004 0.000 0.215 267 L C 1.198 178.077 176.870 0.016 0.000 1.108 267 L CA 0.458 55.344 54.840 0.076 0.000 0.830 267 L CB -0.297 41.824 42.059 0.103 0.000 0.959 267 L HN 0.467 nan 8.230 nan 0.000 0.457 268 N N 1.929 120.626 118.700 -0.005 0.000 2.442 268 N HA 0.056 4.794 4.740 -0.004 0.000 0.265 268 N C -1.689 173.765 175.510 -0.093 0.000 1.138 268 N CA -1.230 51.794 53.050 -0.044 0.000 0.956 268 N CB 1.636 40.109 38.487 -0.023 0.000 1.067 268 N HN -0.045 nan 8.380 nan 0.000 0.474 269 P HA -0.045 nan 4.420 nan 0.000 0.234 269 P C 0.019 177.111 177.300 -0.346 0.000 1.167 269 P CA 0.982 63.910 63.100 -0.287 0.000 0.763 269 P CB 0.166 31.666 31.700 -0.334 0.000 0.835 270 H N -0.951 118.119 119.070 -0.001 0.000 2.505 270 H HA 0.277 4.831 4.556 -0.004 0.000 0.289 270 H C 0.263 175.587 175.328 -0.006 0.000 1.052 270 H CA -0.216 55.830 56.048 -0.003 0.000 1.156 270 H CB 0.443 30.200 29.762 -0.008 0.000 1.507 270 H HN -0.001 nan 8.280 nan 0.000 0.548 271 V N 1.806 121.748 119.914 0.046 0.000 2.513 271 V HA 0.218 4.336 4.120 -0.004 0.000 0.299 271 V C 0.235 176.341 176.094 0.021 0.000 1.035 271 V CA -0.826 61.492 62.300 0.031 0.000 0.889 271 V CB 2.607 34.436 31.823 0.010 0.000 0.988 271 V HN -0.082 nan 8.190 nan 0.000 0.440 272 V N 3.686 123.612 119.914 0.020 0.000 2.334 272 V HA 0.348 4.466 4.120 -0.004 0.000 0.281 272 V C 0.560 176.662 176.094 0.013 0.000 1.016 272 V CA -0.234 62.075 62.300 0.016 0.000 0.832 272 V CB 1.404 33.236 31.823 0.015 0.000 0.999 272 V HN 0.948 nan 8.190 nan 0.000 0.439 273 S N 3.473 119.182 115.700 0.014 0.000 2.580 273 S HA 0.053 4.521 4.470 -0.004 0.000 0.261 273 S C 1.463 176.080 174.600 0.029 0.000 1.366 273 S CA 0.512 58.735 58.200 0.039 0.000 0.996 273 S CB 0.924 64.140 63.200 0.027 0.000 0.902 273 S HN 1.046 nan 8.310 nan 0.000 0.566 274 T N 0.432 115.004 114.554 0.030 0.000 3.086 274 T HA 0.339 4.687 4.350 -0.004 0.000 0.250 274 T C 0.051 174.581 174.700 -0.283 0.000 1.074 274 T CA -0.190 61.828 62.100 -0.138 0.000 0.988 274 T CB -0.431 68.304 68.868 -0.222 0.000 0.988 274 T HN 0.343 nan 8.240 nan 0.000 0.530 275 F N 1.595 121.499 119.950 -0.077 0.000 2.483 275 F HA 0.484 5.009 4.527 -0.004 0.000 0.329 275 F C 0.552 176.305 175.800 -0.078 0.000 1.064 275 F CA -1.680 56.267 58.000 -0.088 0.000 0.986 275 F CB 0.935 39.792 39.000 -0.237 0.000 1.218 275 F HN -0.142 nan 8.300 nan 0.000 0.484 276 N N 3.322 122.153 118.700 0.219 0.000 2.819 276 N HA 0.192 4.930 4.740 -0.004 0.000 0.284 276 N C -1.193 174.401 175.510 0.140 0.000 1.196 276 N CA 0.235 53.398 53.050 0.189 0.000 1.114 276 N CB -0.126 38.527 38.487 0.278 0.000 1.437 276 N HN 0.379 nan 8.380 nan 0.000 0.518 277 L N 1.819 123.039 121.223 -0.005 0.000 2.319 277 L HA 0.287 4.625 4.340 -0.004 0.000 0.281 277 L C 0.960 177.846 176.870 0.027 0.000 1.005 277 L CA -0.867 53.915 54.840 -0.096 0.000 0.828 277 L CB 1.341 43.098 42.059 -0.503 0.000 1.227 277 L HN 0.304 nan 8.230 nan 0.000 0.415 278 E N 3.229 123.482 120.200 0.089 0.000 2.416 278 E HA 0.235 4.583 4.350 -0.004 0.000 0.254 278 E C -2.433 174.247 176.600 0.134 0.000 1.241 278 E CA -1.914 54.524 56.400 0.063 0.000 0.969 278 E CB -0.354 29.336 29.700 -0.017 0.000 0.999 278 E HN 0.243 nan 8.360 nan 0.000 0.481 279 P HA -0.011 nan 4.420 nan 0.000 0.267 279 P C 0.508 177.846 177.300 0.063 0.000 1.205 279 P CA 0.165 63.308 63.100 0.073 0.000 0.765 279 P CB 0.413 32.125 31.700 0.021 0.000 0.828 280 I N 3.441 124.073 120.570 0.102 0.000 2.181 280 I HA -0.386 3.781 4.170 -0.004 0.000 0.247 280 I C 1.770 177.843 176.117 -0.074 0.000 1.081 280 I CA 1.981 63.261 61.300 -0.032 0.000 1.340 280 I CB -0.179 37.843 38.000 0.036 0.000 1.036 280 I HN 0.395 nan 8.210 nan 0.000 0.417 281 A N 0.117 122.920 122.820 -0.028 0.000 2.024 281 A HA -0.221 4.097 4.320 -0.004 0.000 0.220 281 A C 2.113 179.660 177.584 -0.063 0.000 1.164 281 A CA 1.436 53.451 52.037 -0.036 0.000 0.643 281 A CB -0.416 18.570 19.000 -0.024 0.000 0.806 281 A HN 0.338 nan 8.150 nan 0.000 0.451 282 K N -0.223 120.133 120.400 -0.074 0.000 2.432 282 K HA 0.127 4.445 4.320 -0.004 0.000 0.196 282 K C 1.456 177.974 176.600 -0.136 0.000 1.038 282 K CA 0.486 56.716 56.287 -0.096 0.000 0.986 282 K CB -0.333 32.118 32.500 -0.081 0.000 0.782 282 K HN 0.604 nan 8.250 nan 0.000 0.485 283 L N 0.502 121.627 121.223 -0.162 0.000 2.478 283 L HA -0.009 4.329 4.340 -0.004 0.000 0.223 283 L C -0.041 176.766 176.870 -0.103 0.000 1.140 283 L CA 0.269 55.014 54.840 -0.159 0.000 0.842 283 L CB -0.576 41.351 42.059 -0.221 0.000 0.953 283 L HN 0.222 nan 8.230 nan 0.000 0.452 284 E N -0.008 120.130 120.200 -0.102 0.000 2.252 284 E HA -0.207 4.141 4.350 -0.004 0.000 0.218 284 E C 0.290 176.861 176.600 -0.048 0.000 1.253 284 E CA 0.095 56.446 56.400 -0.083 0.000 0.705 284 E CB -1.047 28.573 29.700 -0.135 0.000 1.172 284 E HN 0.509 nan 8.360 nan 0.000 0.369 285 A N 1.903 124.701 122.820 -0.037 0.000 2.477 285 A HA 0.361 4.679 4.320 -0.004 0.000 0.246 285 A C -1.510 176.080 177.584 0.009 0.000 1.078 285 A CA -0.967 51.062 52.037 -0.014 0.000 0.770 285 A CB 0.210 19.203 19.000 -0.012 0.000 1.011 285 A HN 0.108 nan 8.150 nan 0.000 0.494 286 P HA 0.111 nan 4.420 nan 0.000 0.271 286 P C -0.768 176.550 177.300 0.031 0.000 1.218 286 P CA -0.182 62.925 63.100 0.011 0.000 0.780 286 P CB 0.634 32.331 31.700 -0.005 0.000 0.901 287 Q N 2.110 121.925 119.800 0.025 0.000 2.344 287 Q HA 0.345 4.683 4.340 -0.004 0.000 0.253 287 Q C -1.150 174.869 176.000 0.032 0.000 1.050 287 Q CA -0.108 55.715 55.803 0.034 0.000 0.912 287 Q CB -0.153 28.595 28.738 0.017 0.000 1.258 287 Q HN 0.197 nan 8.270 nan 0.000 0.443 288 V N 3.224 123.168 119.914 0.051 0.000 2.680 288 V HA 0.564 4.682 4.120 -0.004 0.000 0.309 288 V C -0.173 175.954 176.094 0.055 0.000 1.052 288 V CA -0.768 61.558 62.300 0.043 0.000 0.908 288 V CB 1.924 33.769 31.823 0.038 0.000 1.001 288 V HN 0.892 nan 8.190 nan 0.000 0.431 289 S N 3.141 118.867 115.700 0.043 0.000 2.603 289 S HA 0.677 5.145 4.470 -0.004 0.000 0.268 289 S C 0.387 175.021 174.600 0.057 0.000 1.317 289 S CA 0.000 58.230 58.200 0.050 0.000 1.012 289 S CB 1.197 64.421 63.200 0.040 0.000 0.926 289 S HN 1.576 nan 8.310 nan 0.000 0.539 290 A N 2.184 125.043 122.820 0.066 0.000 2.520 290 A HA 0.399 4.717 4.320 -0.004 0.000 0.235 290 A C 0.717 178.328 177.584 0.045 0.000 1.065 290 A CA -0.163 51.909 52.037 0.058 0.000 0.764 290 A CB -0.658 18.376 19.000 0.056 0.000 1.002 290 A HN 0.880 nan 8.150 nan 0.000 0.502 291 T N 2.511 117.088 114.554 0.038 0.000 2.779 291 T HA 0.426 4.774 4.350 -0.004 0.000 0.296 291 T C 0.873 175.593 174.700 0.032 0.000 0.938 291 T CA 0.509 62.630 62.100 0.035 0.000 1.119 291 T CB 0.042 68.930 68.868 0.034 0.000 0.891 291 T HN 0.931 nan 8.240 nan 0.000 0.526 292 T N 0.003 114.577 114.554 0.034 0.000 2.862 292 T HA 0.355 4.703 4.350 -0.004 0.000 0.276 292 T C 1.633 176.353 174.700 0.033 0.000 0.974 292 T CA -0.940 61.178 62.100 0.031 0.000 0.966 292 T CB 0.788 69.673 68.868 0.028 0.000 1.072 292 T HN 0.154 nan 8.240 nan 0.000 0.538 293 V N 1.138 121.070 119.914 0.030 0.000 2.343 293 V HA -0.144 3.973 4.120 -0.004 0.000 0.247 293 V C 2.983 179.099 176.094 0.037 0.000 1.051 293 V CA 2.225 64.544 62.300 0.032 0.000 1.036 293 V CB -1.136 30.703 31.823 0.027 0.000 0.654 293 V HN 1.004 nan 8.190 nan 0.000 0.451 294 S N -0.653 115.066 115.700 0.032 0.000 2.402 294 S HA -0.180 4.288 4.470 -0.004 0.000 0.229 294 S C 1.916 176.551 174.600 0.058 0.000 1.021 294 S CA 1.246 59.466 58.200 0.034 0.000 0.974 294 S CB -0.217 62.991 63.200 0.013 0.000 0.800 294 S HN 0.682 nan 8.310 nan 0.000 0.484 295 E N 0.943 121.177 120.200 0.058 0.000 2.150 295 E HA -0.096 4.252 4.350 -0.004 0.000 0.193 295 E C 1.998 178.658 176.600 0.100 0.000 0.985 295 E CA 0.832 57.286 56.400 0.089 0.000 0.814 295 E CB 0.026 29.763 29.700 0.063 0.000 0.752 295 E HN 0.416 nan 8.360 nan 0.000 0.466 296 K N 0.420 120.862 120.400 0.070 0.000 2.103 296 K HA -0.141 4.176 4.320 -0.004 0.000 0.204 296 K C 2.094 178.733 176.600 0.065 0.000 1.052 296 K CA 1.032 57.354 56.287 0.058 0.000 0.945 296 K CB 0.050 32.579 32.500 0.048 0.000 0.722 296 K HN -0.071 nan 8.250 nan 0.000 0.443 297 E N 0.648 120.893 120.200 0.075 0.000 2.110 297 E HA -0.224 4.124 4.350 -0.004 0.000 0.193 297 E C 1.855 178.520 176.600 0.109 0.000 0.988 297 E CA 1.435 57.880 56.400 0.076 0.000 0.804 297 E CB -0.107 29.634 29.700 0.067 0.000 0.745 297 E HN 0.300 nan 8.360 nan 0.000 0.458 298 H N -0.312 118.767 119.070 0.015 0.000 2.293 298 H HA 0.075 4.629 4.556 -0.004 0.000 0.300 298 H C 1.724 177.060 175.328 0.013 0.000 1.082 298 H CA 2.271 58.327 56.048 0.013 0.000 1.308 298 H CB -0.558 29.209 29.762 0.009 0.000 1.375 298 H HN 0.195 nan 8.280 nan 0.000 0.495 299 A N -0.917 121.859 122.820 -0.073 0.000 2.015 299 A HA -0.115 4.203 4.320 -0.004 0.000 0.219 299 A C 2.484 180.027 177.584 -0.067 0.000 1.163 299 A CA 1.800 53.753 52.037 -0.140 0.000 0.646 299 A CB -0.851 18.109 19.000 -0.068 0.000 0.806 299 A HN 0.549 nan 8.150 nan 0.000 0.448 300 T N -0.965 113.583 114.554 -0.010 0.000 2.857 300 T HA -0.077 4.271 4.350 -0.004 0.000 0.266 300 T C 2.111 176.816 174.700 0.009 0.000 1.048 300 T CA 1.603 63.713 62.100 0.017 0.000 1.139 300 T CB -0.149 68.739 68.868 0.035 0.000 0.874 300 T HN 0.440 nan 8.240 nan 0.000 0.455 301 R N 0.695 121.196 120.500 0.001 0.000 2.148 301 R HA 0.218 4.556 4.340 -0.004 0.000 0.223 301 R C 2.062 178.350 176.300 -0.020 0.000 1.088 301 R CA 0.794 56.899 56.100 0.008 0.000 0.985 301 R CB -0.557 29.766 30.300 0.039 0.000 0.880 301 R HN 0.369 nan 8.270 nan 0.000 0.451 302 L N -0.445 120.733 121.223 -0.075 0.000 2.156 302 L HA -0.062 4.276 4.340 -0.004 0.000 0.208 302 L C 1.941 178.793 176.870 -0.031 0.000 1.095 302 L CA 0.814 55.602 54.840 -0.086 0.000 0.770 302 L CB -0.280 41.672 42.059 -0.178 0.000 0.914 302 L HN 0.215 nan 8.230 nan 0.000 0.439 303 L N -0.531 120.689 121.223 -0.004 0.000 2.109 303 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 303 L C 2.461 179.352 176.870 0.036 0.000 1.086 303 L CA 1.088 55.956 54.840 0.046 0.000 0.760 303 L CB -0.274 41.842 42.059 0.094 0.000 0.910 303 L HN 0.285 nan 8.230 nan 0.000 0.437 304 E N -0.267 119.946 120.200 0.022 0.000 2.051 304 E HA -0.261 4.087 4.350 -0.004 0.000 0.192 304 E C 2.210 178.817 176.600 0.010 0.000 0.991 304 E CA 1.115 57.525 56.400 0.018 0.000 0.799 304 E CB -0.040 29.670 29.700 0.016 0.000 0.748 304 E HN 0.498 nan 8.360 nan 0.000 0.449 305 Q N -0.036 119.767 119.800 0.005 0.000 2.112 305 Q HA -0.180 4.157 4.340 -0.004 0.000 0.206 305 Q C 2.152 178.150 176.000 -0.002 0.000 0.987 305 Q CA 1.455 57.259 55.803 0.001 0.000 0.858 305 Q CB -0.177 28.559 28.738 -0.002 0.000 0.905 305 Q HN 0.226 nan 8.270 nan 0.000 0.420 306 A N -0.155 122.664 122.820 -0.002 0.000 2.119 306 A HA 0.154 4.471 4.320 -0.004 0.000 0.217 306 A C 1.487 179.068 177.584 -0.006 0.000 1.153 306 A CA 1.029 53.060 52.037 -0.008 0.000 0.692 306 A CB -0.339 18.654 19.000 -0.011 0.000 0.799 306 A HN 0.516 nan 8.150 nan 0.000 0.458 307 G N -1.503 107.300 108.800 0.005 0.000 2.171 307 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.238 307 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.238 307 G C 0.412 175.321 174.900 0.015 0.000 1.039 307 G CA 0.457 45.559 45.100 0.003 0.000 0.759 307 G HN 0.454 nan 8.290 nan 0.000 0.501 308 M N -1.065 118.559 119.600 0.041 0.000 2.356 308 M HA 0.417 4.894 4.480 -0.004 0.000 0.262 308 M C 0.627 176.955 176.300 0.046 0.000 1.097 308 M CA 0.502 55.840 55.300 0.063 0.000 0.991 308 M CB 0.761 33.449 32.600 0.147 0.000 1.450 308 M HN 0.250 nan 8.290 nan 0.000 0.495 309 K N 0.000 120.421 120.400 0.034 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 309 K CA 0.000 56.304 56.287 0.028 0.000 0.838 309 K CB 0.000 32.530 32.500 0.050 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543